MMsINC Database Search


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MMsINC code: MMs01829748

Type: Tautomer
Formula: C₁₁H₁₁N₃

SMILES:

n1c2c(n(CCC#N)c1C)cccc2

InChI:

InChI=1/C11H11N3/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12/h2-3,5-6H,4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0667 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -1.95017	SlogP: 2.5248	Reactive groups: 0

Topological Properties
Globularity: 0.0643456	Sterimol/B1: 2.49641	Sterimol/B2: 2.60514	Sterimol/B3: 2.91594
Sterimol/B4: 7.08749	Sterimol/L: 12.317

Surface and Volume Properties
Accessible surface: 399.355	Positive charged surface: 231.898	Negative charged surface: 167.458	Volume: 190
Hydrophobic surface: 291.213	Hydrophilic surface: 108.142

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:

MMs01829747
IBS-ZINC02312167