MMsINC Database Search


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MMsINC code: MMs02092719

Type: Neutral
Formula: C₁₁H₈N₄O₂

SMILES:

O=C1NC(=O)N(C=C1C#N)Cc1ccncc1

InChI:

InChI=1/C11H8N4O2/c12-5-9-7-15(11(17)14-10(9)16)6-8-1-3-13-4-2-8/h1-4,7H,6H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.108 kcal/mol

Physical Properties
Molecular Weight: 228.211 g/mol	logS: -1.20378	SlogP: 0.807284	Reactive groups: 0

Topological Properties
Globularity: 0.141837	Sterimol/B1: 3.03265	Sterimol/B2: 3.20912	Sterimol/B3: 3.72151
Sterimol/B4: 5.79324	Sterimol/L: 11.6046

Surface and Volume Properties
Accessible surface: 410.277	Positive charged surface: 253.686	Negative charged surface: 156.591	Volume: 203.375
Hydrophobic surface: 197.34	Hydrophilic surface: 212.937

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.