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PUBCHEM-ZINC06131251

MMsINC code: MMs03551785

Type: Ionized
Formula: C₂₁H₂₀N₅O₂-

SMILES:

O=C([O-])c1ccccc1C(N\C(=N/c1nc(c2cc(C)c(cc2n1)C)C)\N)=C

InChI:

InChI=1/C21H21N5O2/c1-11-9-17-14(4)24-21(25-18(17)10-12(11)2)26-20(22)23-13(3)15-7-5-6-8-16(15)19(27)28/h5-10H,3H2,1-2,4H3,(H,27,28)(H3,22,23,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1981 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.424 g/mol	logS: -6.80099	SlogP: 2.12526	Reactive groups: 1

Topological Properties
Globularity: 0.0322391	Sterimol/B1: 2.95625	Sterimol/B2: 3.58003	Sterimol/B3: 4.00489
Sterimol/B4: 6.94208	Sterimol/L: 17.6616

Surface and Volume Properties
Accessible surface: 623.594	Positive charged surface: 352.253	Negative charged surface: 266.757	Volume: 358.625
Hydrophobic surface: 435.711	Hydrophilic surface: 187.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03551784
PUBCHEM-ZINC06131251