MMsINC Database Search


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MMsINC code: MMs03203982

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(Nc1cc(nc2n3c(nc12)C=CC=C3)C)C

InChI:

InChI=1/C13H12N4O/c1-8-7-10(15-9(2)18)12-13(14-8)17-6-4-3-5-11(17)16-12/h3-7H,1-2H3,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2589 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -2.93296	SlogP: 2.19562	Reactive groups: 0

Topological Properties
Globularity: 0.0142053	Sterimol/B1: 2.09194	Sterimol/B2: 2.50805	Sterimol/B3: 2.57623
Sterimol/B4: 8.21321	Sterimol/L: 13.8684

Surface and Volume Properties
Accessible surface: 462.253	Positive charged surface: 279.249	Negative charged surface: 183.003	Volume: 228.125
Hydrophobic surface: 384.064	Hydrophilic surface: 78.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.