MMsINC Database Search


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MMsINC code: MMs02749278

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(c1ccc(OC)cc1)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H13N3O2/c1-21-11-6-8-12(9-7-11)22-17-16-15(18-10-19-17)13-4-2-3-5-14(13)20-16/h2-10,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6003 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.53747	SlogP: 3.912	Reactive groups: 0

Topological Properties
Globularity: 0.0373143	Sterimol/B1: 2.63499	Sterimol/B2: 4.05631	Sterimol/B3: 4.37692
Sterimol/B4: 4.97512	Sterimol/L: 18.0083

Surface and Volume Properties
Accessible surface: 538.265	Positive charged surface: 346.358	Negative charged surface: 185.403	Volume: 273.5
Hydrophobic surface: 441.99	Hydrophilic surface: 96.275

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.