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IFLAB-ZINC00141368

MMsINC code: MMs01975091

Type: Tautomer
Formula: C₁₁H₁₁N₃

SMILES:

n1c2c(n(CC)c1CC#N)cccc2

InChI:

InChI=1/C11H11N3/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9945 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -2.27002	SlogP: 2.38865	Reactive groups: 0

Topological Properties
Globularity: 0.0994174	Sterimol/B1: 2.35171	Sterimol/B2: 3.10711	Sterimol/B3: 3.42924
Sterimol/B4: 5.98468	Sterimol/L: 11.4999

Surface and Volume Properties
Accessible surface: 389.651	Positive charged surface: 231.452	Negative charged surface: 158.199	Volume: 192.375
Hydrophobic surface: 262.091	Hydrophilic surface: 127.56

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:

MMs01975090
IFLAB-ZINC00141368