MMsINC Database Search


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MMsINC code: MMs01755153

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(c1ccccc1)c1nc(cc(n1)C(=O)N)-c1ccccc1

InChI:

InChI=1/C17H13N3O2/c18-16(21)15-11-14(12-7-3-1-4-8-12)19-17(20-15)22-13-9-5-2-6-10-13/h1-11H,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4376 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -5.47241	SlogP: 3.0348	Reactive groups: 0

Topological Properties
Globularity: 0.042371	Sterimol/B1: 3.51031	Sterimol/B2: 3.53187	Sterimol/B3: 3.61547
Sterimol/B4: 6.50738	Sterimol/L: 16.3339

Surface and Volume Properties
Accessible surface: 527.122	Positive charged surface: 284.67	Negative charged surface: 236.916	Volume: 276.875
Hydrophobic surface: 398.882	Hydrophilic surface: 128.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.