MMsINC Database Search


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MMsINC code: MMs01008956

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

OC(=O)c1cnn(c1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C15H11N3O2/c19-15(20)13-10-17-18(12-4-2-1-3-5-12)14(13)11-6-8-16-9-7-11/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3934 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -2.64523	SlogP: 2.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0771798	Sterimol/B1: 2.63814	Sterimol/B2: 3.56853	Sterimol/B3: 5.14404
Sterimol/B4: 5.46908	Sterimol/L: 13.2393

Surface and Volume Properties
Accessible surface: 460.726	Positive charged surface: 291.77	Negative charged surface: 168.956	Volume: 245
Hydrophobic surface: 343.187	Hydrophilic surface: 117.539

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01008957
CHEMDIV-ZINC06745559