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NCID-ZINC01571114

MMsINC code: MMs02231311

Type: Tautomer
Formula: C₉H₁₃N₃

SMILES:

N(CCc1ccccc1)C(N)=N

InChI:

InChI=1/C9H13N3/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.6674 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.74045	SlogP: 0.71214	Reactive groups: 0

Topological Properties
Globularity: 0.0926105	Sterimol/B1: 3.20403	Sterimol/B2: 3.59816	Sterimol/B3: 3.6174
Sterimol/B4: 3.61914	Sterimol/L: 13.2556

Surface and Volume Properties
Accessible surface: 387.169	Positive charged surface: 250.954	Negative charged surface: 136.215	Volume: 172.75
Hydrophobic surface: 240.714	Hydrophilic surface: 146.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02231310
NCID-ZINC01571114