MMsINC Database Search


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MMsINC code: MMs02102892

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

n1c(ccnc1N)-c1cc(ccc1)C#N

InChI:

InChI=1/C11H8N4/c12-7-8-2-1-3-9(6-8)10-4-5-14-11(13)15-10/h1-6H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3046 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -3.35647	SlogP: 1.59748	Reactive groups: 0

Topological Properties
Globularity: 2.6676e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 2.56942
Sterimol/B4: 6.61093	Sterimol/L: 11.8572

Surface and Volume Properties
Accessible surface: 397.571	Positive charged surface: 231.498	Negative charged surface: 160.537	Volume: 187.875
Hydrophobic surface: 213.372	Hydrophilic surface: 184.199

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.