MMsINC Database Search


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MMsINC code: MMs01230751

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O\N=C\c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C15H12N4O/c20-17-10-13-11-19(14-6-2-1-3-7-14)18-15(13)12-5-4-8-16-9-12/h1-11,20H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0788 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.49716	SlogP: 2.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0196982	Sterimol/B1: 2.75549	Sterimol/B2: 2.94302	Sterimol/B3: 4.11558
Sterimol/B4: 5.68138	Sterimol/L: 15.1192

Surface and Volume Properties
Accessible surface: 492.764	Positive charged surface: 290.111	Negative charged surface: 202.653	Volume: 251.625
Hydrophobic surface: 368.089	Hydrophilic surface: 124.675

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.