MMsINC Database Search


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MMsINC code: MMs01408134

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(Cc1nc([nH]n1)-c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N4O/c1-11-5-7-12(8-6-11)20-10-14-17-15(19-18-14)13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3371 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.50372	SlogP: 3.02052	Reactive groups: 0

Topological Properties
Globularity: 0.0416029	Sterimol/B1: 3.31782	Sterimol/B2: 3.64197	Sterimol/B3: 3.97158
Sterimol/B4: 4.88768	Sterimol/L: 18.0241

Surface and Volume Properties
Accessible surface: 526.934	Positive charged surface: 329.8	Negative charged surface: 197.134	Volume: 260
Hydrophobic surface: 423.206	Hydrophilic surface: 103.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.