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NCID-ZINC01752406

MMsINC code: MMs02362674

Type: Tautomer
Formula: C₉H₁₃N₃

SMILES:

N(C(NCC)=N)c1ccccc1

InChI:

InChI=1/C9H13N3/c1-2-11-9(10)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.4935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.95616	SlogP: 1.64277	Reactive groups: 0

Topological Properties
Globularity: 0.0317254	Sterimol/B1: 2.74557	Sterimol/B2: 2.79635	Sterimol/B3: 3.82238
Sterimol/B4: 3.85342	Sterimol/L: 13.5239

Surface and Volume Properties
Accessible surface: 387.548	Positive charged surface: 262.256	Negative charged surface: 125.292	Volume: 175.25
Hydrophobic surface: 280.957	Hydrophilic surface: 106.591

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

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Parent related molecule:

MMs02362673
NCID-ZINC01752406