MMsINC Database Search


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MMsINC code: MMs02670719

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C(NC=1C=Cc2nc(cn2C=1)-c1ccc(cc1)C#N)C

InChI:

InChI=1/C16H12N4O/c1-11(21)18-14-6-7-16-19-15(10-20(16)9-14)13-4-2-12(8-17)3-5-13/h2-7,9-10H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6799 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -3.60731	SlogP: 2.38308	Reactive groups: 0

Topological Properties
Globularity: 0.0112173	Sterimol/B1: 2.67304	Sterimol/B2: 2.94896	Sterimol/B3: 3.08449
Sterimol/B4: 5.39134	Sterimol/L: 18.8526

Surface and Volume Properties
Accessible surface: 518.027	Positive charged surface: 281.664	Negative charged surface: 236.363	Volume: 265
Hydrophobic surface: 359.355	Hydrophilic surface: 158.672

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.