MMsINC Database Search


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MMsINC code: MMs00122097

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(NN)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0782 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -2.96168	SlogP: 1.62802	Reactive groups: 0

Topological Properties
Globularity: 0.00632936	Sterimol/B1: 1.969	Sterimol/B2: 2.1252	Sterimol/B3: 2.50693
Sterimol/B4: 7.43416	Sterimol/L: 14.8771

Surface and Volume Properties
Accessible surface: 458.184	Positive charged surface: 263.045	Negative charged surface: 183.17	Volume: 223.375
Hydrophobic surface: 296.859	Hydrophilic surface: 161.325

Pharmacophoric Properties
Hydrogen bond donors: 3	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.