MMsINC Database Search


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MMsINC code: MMs03354788

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(Nc1cccnc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C15H12N4O/c20-15(17-12-7-4-8-16-10-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-10H,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4551 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -3.08087	SlogP: 2.724	Reactive groups: 0

Topological Properties
Globularity: 0.00685508	Sterimol/B1: 2.5134	Sterimol/B2: 2.67968	Sterimol/B3: 3.50226
Sterimol/B4: 4.26267	Sterimol/L: 17.7215

Surface and Volume Properties
Accessible surface: 504.497	Positive charged surface: 301.055	Negative charged surface: 203.442	Volume: 252.375
Hydrophobic surface: 382.688	Hydrophilic surface: 121.809

Pharmacophoric Properties
Hydrogen bond donors: 3	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.