MMsINC Database Search


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MMsINC code: MMs00789424

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

o1nc(NC(=O)c2cc3nccnc3cc2)cc1C

InChI:

InChI=1/C13H10N4O2/c1-8-6-12(17-19-8)16-13(18)9-2-3-10-11(7-9)15-5-4-14-10/h2-7H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5035 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -1.92507	SlogP: 2.17852	Reactive groups: 0

Topological Properties
Globularity: 0.00331085	Sterimol/B1: 2.09938	Sterimol/B2: 2.51201	Sterimol/B3: 2.93569
Sterimol/B4: 5.13184	Sterimol/L: 16.6108

Surface and Volume Properties
Accessible surface: 462.442	Positive charged surface: 273.552	Negative charged surface: 188.889	Volume: 226.125
Hydrophobic surface: 339.898	Hydrophilic surface: 122.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.