MMsINC Database Search


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MMsINC code: MMs00087432

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O(C)c1cc2c3ncnc(OC)c3[nH]c2cc1

InChI:

InChI=1/C12H11N3O2/c1-16-7-3-4-9-8(5-7)10-11(15-9)12(17-2)14-6-13-10/h3-6,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5389 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.80514	SlogP: 2.1283	Reactive groups: 0

Topological Properties
Globularity: 0.00857313	Sterimol/B1: 2.37422	Sterimol/B2: 2.37642	Sterimol/B3: 4.44065
Sterimol/B4: 4.4785	Sterimol/L: 14.9832

Surface and Volume Properties
Accessible surface: 444.551	Positive charged surface: 334.807	Negative charged surface: 103.234	Volume: 213.75
Hydrophobic surface: 333.462	Hydrophilic surface: 111.089

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.