MMsINC Database Search


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MMsINC code: MMs02815727

Type: Neutral
Formula: C₁₇H₁₂N₄O₂

SMILES:

O=C1NC(=O)N=C2N(c3c(N=C12)cccc3)Cc1ccccc1

InChI:

InChI=1/C17H12N4O2/c22-16-14-15(19-17(23)20-16)21(10-11-6-2-1-3-7-11)13-9-5-4-8-12(13)18-14/h1-9H,10H2,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8467 kcal/mol

Physical Properties
Molecular Weight: 304.309 g/mol	logS: -4.71281	SlogP: 2.694	Reactive groups: 0

Topological Properties
Globularity: 0.14222	Sterimol/B1: 2.1722	Sterimol/B2: 4.83603	Sterimol/B3: 5.94171
Sterimol/B4: 6.41807	Sterimol/L: 12.2654

Surface and Volume Properties
Accessible surface: 492.127	Positive charged surface: 263.05	Negative charged surface: 229.076	Volume: 274.25
Hydrophobic surface: 327.159	Hydrophilic surface: 164.968

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.