MMsINC Database Search


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MMsINC code: MMs03204390

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

Oc1ccc(cc1)-c1nc2nc(n(c2cc1)C)N

InChI:

InChI=1/C13H12N4O/c1-17-11-7-6-10(15-12(11)16-13(17)14)8-2-4-9(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2086 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -4.03336	SlogP: 2.2823	Reactive groups: 0

Topological Properties
Globularity: 0.00526913	Sterimol/B1: 2.23806	Sterimol/B2: 2.51784	Sterimol/B3: 2.8485
Sterimol/B4: 5.2857	Sterimol/L: 14.9529

Surface and Volume Properties
Accessible surface: 453.064	Positive charged surface: 286.616	Negative charged surface: 160.912	Volume: 226.125
Hydrophobic surface: 281.674	Hydrophilic surface: 171.39

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.