MMsINC Database Search


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MMsINC code: MMs00968920

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1n[nH]c2c1cnc1c2cccc1

InChI:

InChI=1/C17H13N3O/c1-21-12-8-6-11(7-9-12)16-14-10-18-15-5-3-2-4-13(15)17(14)20-19-16/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3169 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.7017	SlogP: 3.7867	Reactive groups: 0

Topological Properties
Globularity: 0.0140704	Sterimol/B1: 2.54342	Sterimol/B2: 2.89517	Sterimol/B3: 3.17782
Sterimol/B4: 5.5248	Sterimol/L: 16.8444

Surface and Volume Properties
Accessible surface: 505.498	Positive charged surface: 306.95	Negative charged surface: 186.727	Volume: 265.625
Hydrophobic surface: 418.187	Hydrophilic surface: 87.311

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: no related molecules available.