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NCID-ZINC01597991

MMsINC code: MMs02251713

Type: Ionized
Formula: C₁₇H₂₀N₇O₂-

SMILES:

O=C([O-])C(Nc1nc(nc2n(nnc12)CCCC)N)Cc1ccccc1

InChI:

InChI=1/C17H21N7O2/c1-2-3-9-24-15-13(22-23-24)14(20-17(18)21-15)19-12(16(25)26)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,25,26)(H3,18,19,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3897 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.394 g/mol	logS: -4.27823	SlogP: 0.64307	Reactive groups: 0

Topological Properties
Globularity: 0.0805819	Sterimol/B1: 2.59329	Sterimol/B2: 4.8449	Sterimol/B3: 5.4732
Sterimol/B4: 6.16921	Sterimol/L: 16.0805

Surface and Volume Properties
Accessible surface: 606.135	Positive charged surface: 385.358	Negative charged surface: 220.777	Volume: 332.5
Hydrophobic surface: 364.591	Hydrophilic surface: 241.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02251712
NCID-ZINC01597991