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NCID-ZINC01627748

MMsINC code: MMs02273752

Type: Tautomer
Formula: C₁₀H₁₁N₃

SMILES:

N(C(=N)C#N)(CC)c1ccccc1

InChI:

InChI=1/C10H11N3/c1-2-13(10(12)8-11)9-6-4-3-5-7-9/h3-7,12H,2H2,1H3/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.957 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -2.38632	SlogP: 2.01375	Reactive groups: 0

Topological Properties
Globularity: 0.21648	Sterimol/B1: 2.09723	Sterimol/B2: 3.13302	Sterimol/B3: 3.46284
Sterimol/B4: 5.7092	Sterimol/L: 11.7018

Surface and Volume Properties
Accessible surface: 376.222	Positive charged surface: 212.511	Negative charged surface: 163.711	Volume: 182
Hydrophobic surface: 236.474	Hydrophilic surface: 139.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02273751
NCID-ZINC01627748