MMsINC Database Search


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MMsINC code: MMs02196399

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

Oc1cc(N)ccc1-c1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C13H12N4O/c14-7-2-4-10-11(5-7)17-13(16-10)9-3-1-8(15)6-12(9)18/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)=61.8819 kcal/mol

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

Topological Properties
Globularity: 0.0015501	Sterimol/B1: 2.13342	Sterimol/B2: 2.17979	Sterimol/B3: 3.05408
Sterimol/B4: 5.26629	Sterimol/L: 15.4451

Surface and Volume Properties
Accessible surface: 451.463	Positive charged surface: 297.399	Negative charged surface: 154.064	Volume: 223.25
Hydrophobic surface: 257.583	Hydrophilic surface: 193.88

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.