MMsINC Database Search


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MMsINC code: MMs02633350

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

n1c(cnc(N)c1C#N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4992 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -1.79977	SlogP: 1.59748	Reactive groups: 0

Topological Properties
Globularity: 2.35325e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09824	Sterimol/B3: 4.0653
Sterimol/B4: 4.5324	Sterimol/L: 12.7763

Surface and Volume Properties
Accessible surface: 396.856	Positive charged surface: 223.153	Negative charged surface: 168.168	Volume: 190.375
Hydrophobic surface: 219.723	Hydrophilic surface: 177.133

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.