MMsINC Database Search


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MMsINC code: MMs02679110

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(Cn1nc(nn1)-c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N5O/c1-12-6-8-13(9-7-12)18-20-22-23(21-18)11-17(24)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3517 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -4.7782	SlogP: 3.27912	Reactive groups: 0

Topological Properties
Globularity: 0.0457807	Sterimol/B1: 3.05257	Sterimol/B2: 3.72077	Sterimol/B3: 4.45841
Sterimol/B4: 5.39992	Sterimol/L: 18.612

Surface and Volume Properties
Accessible surface: 583.972	Positive charged surface: 304.229	Negative charged surface: 273.799	Volume: 300.625
Hydrophobic surface: 446.021	Hydrophilic surface: 137.951

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.