MMsINC Database Search


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MMsINC code: MMs02175654

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)C

InChI:

InChI=1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7081 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -3.89275	SlogP: 1.47404	Reactive groups: 0

Topological Properties
Globularity: 0.0153204	Sterimol/B1: 2.10198	Sterimol/B2: 2.51211	Sterimol/B3: 3.1302
Sterimol/B4: 6.20412	Sterimol/L: 13.4475

Surface and Volume Properties
Accessible surface: 445.861	Positive charged surface: 277.424	Negative charged surface: 168.437	Volume: 226.625
Hydrophobic surface: 278.484	Hydrophilic surface: 167.377

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