MMsINC Database Search


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MMsINC code: MMs03470629

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C1N=C(Nc2c1[nH]c1c2cccc1)c1cccnc1

InChI:

InChI=1/C15H10N4O/c20-15-13-12(10-5-1-2-6-11(10)17-13)18-14(19-15)9-4-3-7-16-8-9/h1-8,17H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.754 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -3.14403	SlogP: 2.5754	Reactive groups: 0

Topological Properties
Globularity: 2.92915e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10308	Sterimol/B3: 2.49981
Sterimol/B4: 7.30388	Sterimol/L: 15.2283

Surface and Volume Properties
Accessible surface: 467.724	Positive charged surface: 271.464	Negative charged surface: 190.417	Volume: 242.25
Hydrophobic surface: 343.669	Hydrophilic surface: 124.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.