MMsINC Database Search


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MMsINC code: MMs00770406

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O=C/1N(c2cc(C)c(cc2)C)C(=N\C\1=C/C(OC)=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C20H21N5O3/c1-11-6-7-15(8-12(11)2)25-18(27)16(10-17(26)28-5)23-20(25)24-19-21-13(3)9-14(4)22-19/h6-10H,1-5H3,(H,21,22,23,24)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1824 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -5.83574	SlogP: 2.58188	Reactive groups: 0

Topological Properties
Globularity: 0.0633261	Sterimol/B1: 3.08547	Sterimol/B2: 3.21728	Sterimol/B3: 4.52112
Sterimol/B4: 12.7028	Sterimol/L: 15.2778

Surface and Volume Properties
Accessible surface: 676.779	Positive charged surface: 450.673	Negative charged surface: 226.106	Volume: 361.5
Hydrophobic surface: 566.537	Hydrophilic surface: 110.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.