MMsINC Database Search


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MMsINC code: MMs00129037

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C(Nc1ccccc1)Cn1nc(nn1)-c1ccccc1

InChI:

InChI=1/C15H13N5O/c21-14(16-13-9-5-2-6-10-13)11-20-18-15(17-19-20)12-7-3-1-4-8-12/h1-10H,11H2,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7659 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -3.91156	SlogP: 2.2452	Reactive groups: 0

Topological Properties
Globularity: 0.0481868	Sterimol/B1: 3.41781	Sterimol/B2: 3.43552	Sterimol/B3: 3.83868
Sterimol/B4: 5.6681	Sterimol/L: 17.3138

Surface and Volume Properties
Accessible surface: 538.578	Positive charged surface: 289.171	Negative charged surface: 249.406	Volume: 263.125
Hydrophobic surface: 433.197	Hydrophilic surface: 105.381

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.