MMsINC Database Search


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MMsINC code: MMs00119208

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(Nc1ccccc1N)c1cc(N)cc(N)c1

InChI:

InChI=1/C13H14N4O/c14-9-5-8(6-10(15)7-9)13(18)17-12-4-2-1-3-11(12)16/h1-7H,14-16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2345 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.51751	SlogP: 1.6855	Reactive groups: 0

Topological Properties
Globularity: 0.0187463	Sterimol/B1: 2.63165	Sterimol/B2: 2.64213	Sterimol/B3: 3.58866
Sterimol/B4: 5.22453	Sterimol/L: 14.4638

Surface and Volume Properties
Accessible surface: 469.484	Positive charged surface: 302.77	Negative charged surface: 166.713	Volume: 232.375
Hydrophobic surface: 262.327	Hydrophilic surface: 207.157

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	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.