MMsINC Database Search


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MMsINC code: MMs00627430

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

o1nc(nc1Cc1ccc(cc1)C)-c1ccncc1

InChI:

InChI=1/C15H13N3O/c1-11-2-4-12(5-3-11)10-14-17-15(18-19-14)13-6-8-16-9-7-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8851 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.20244	SlogP: 3.03079	Reactive groups: 0

Topological Properties
Globularity: 0.097731	Sterimol/B1: 2.52606	Sterimol/B2: 2.53583	Sterimol/B3: 4.92409
Sterimol/B4: 5.76922	Sterimol/L: 15.2946

Surface and Volume Properties
Accessible surface: 498.782	Positive charged surface: 316.615	Negative charged surface: 182.167	Volume: 246.625
Hydrophobic surface: 437.544	Hydrophilic surface: 61.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.