MMsINC Database Search


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MMsINC code: MMs01750365

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C(CN(C#N)c1nc(cc(n1)C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H17N5O/c1-11-8-12(2)21-18(20-11)23(10-19)9-16(24)17-13(3)22-15-7-5-4-6-14(15)17/h4-8,22H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7609 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -4.57954	SlogP: 3.05354	Reactive groups: 0

Topological Properties
Globularity: 0.0298186	Sterimol/B1: 2.46686	Sterimol/B2: 2.55199	Sterimol/B3: 3.62977
Sterimol/B4: 8.99547	Sterimol/L: 15.6097

Surface and Volume Properties
Accessible surface: 581.62	Positive charged surface: 330.257	Negative charged surface: 246.236	Volume: 311.25
Hydrophobic surface: 442.513	Hydrophilic surface: 139.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.