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KEYORGANICS-ZINC00169318

MMsINC code: MMs02093157

Type: Tautomer
Formula: C₁₁H₁₃N₃

SMILES:

n1cccc(C#N)c1N1CCCCC1

InChI:

InChI=1/C11H13N3/c12-9-10-5-4-6-13-11(10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2331 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.47049	SlogP: 1.94358	Reactive groups: 0

Topological Properties
Globularity: 0.173493	Sterimol/B1: 3.50485	Sterimol/B2: 3.62335	Sterimol/B3: 3.62519
Sterimol/B4: 6.02829	Sterimol/L: 11.8982

Surface and Volume Properties
Accessible surface: 397.965	Positive charged surface: 287.85	Negative charged surface: 110.115	Volume: 193.625
Hydrophobic surface: 315.258	Hydrophilic surface: 82.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02093156
KEYORGANICS-ZINC00169318