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MAYBRIDGE-ZINC00140410

MMsINC code: MMs02139361

Type: Tautomer
Formula: C₉H₁₃N₃

SMILES:

n1ccc(cc1)CCNC(=N)C

InChI:

InChI=1/C9H13N3/c1-8(10)12-7-4-9-2-5-11-6-3-9/h2-3,5-6H,4,7H2,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4301 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -0.54246	SlogP: 1.21084	Reactive groups: 1

Topological Properties
Globularity: 0.0895242	Sterimol/B1: 3.01809	Sterimol/B2: 3.62192	Sterimol/B3: 3.62379
Sterimol/B4: 3.72605	Sterimol/L: 12.8036

Surface and Volume Properties
Accessible surface: 387.19	Positive charged surface: 281.614	Negative charged surface: 105.576	Volume: 174.625
Hydrophobic surface: 299.992	Hydrophilic surface: 87.198

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02139360
MAYBRIDGE-ZINC00140410