MMsINC Database Search


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MMsINC code: MMs00840256

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

Oc1ccc(N)cc1-c1[nH]c2cc(N)ccc2n1

InChI:

InChI=1/C13H12N4O/c14-7-2-4-12(18)9(5-7)13-16-10-3-1-8(15)6-11(10)17-13/h1-6,18H,14-15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0505 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -3.57005	SlogP: 2.0999	Reactive groups: 0

Topological Properties
Globularity: 0.00162019	Sterimol/B1: 2.10911	Sterimol/B2: 2.21082	Sterimol/B3: 3.05436
Sterimol/B4: 5.6693	Sterimol/L: 14.7118

Surface and Volume Properties
Accessible surface: 449.506	Positive charged surface: 291.271	Negative charged surface: 158.234	Volume: 223.75
Hydrophobic surface: 262.66	Hydrophilic surface: 186.846

Pharmacophoric Properties
Hydrogen bond donors: 5	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.