MMsINC Database Search


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MMsINC code: MMs02107451

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(Nc1ccccc1)c1cnc(nc1C)N

InChI:

InChI=1/C12H12N4O/c1-8-10(7-14-12(13)15-8)11(17)16-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.209 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.89374	SlogP: 1.61952	Reactive groups: 0

Topological Properties
Globularity: 0.0164071	Sterimol/B1: 2.02746	Sterimol/B2: 2.16468	Sterimol/B3: 2.95476
Sterimol/B4: 6.22625	Sterimol/L: 14.8804

Surface and Volume Properties
Accessible surface: 442.994	Positive charged surface: 291.508	Negative charged surface: 151.485	Volume: 215.875
Hydrophobic surface: 307.929	Hydrophilic surface: 135.065

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.