MMsINC Database Search


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MMsINC code: MMs02288243

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C1NC(=Nc2[nH]ccc12)Nc1ccc(cc1)C

InChI:

InChI=1/C13H12N4O/c1-8-2-4-9(5-3-8)15-13-16-11-10(6-7-14-11)12(18)17-13/h2-7H,1H3,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5701 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -3.08493	SlogP: 2.16612	Reactive groups: 0

Topological Properties
Globularity: 0.0258066	Sterimol/B1: 2.63466	Sterimol/B2: 2.78998	Sterimol/B3: 3.26319
Sterimol/B4: 5.54312	Sterimol/L: 14.1031

Surface and Volume Properties
Accessible surface: 451.613	Positive charged surface: 261.622	Negative charged surface: 189.99	Volume: 226.875
Hydrophobic surface: 293.132	Hydrophilic surface: 158.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.