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NCID-ZINC01571100

MMsINC code: MMs02231296

Type: Tautomer
Formula: C₇H₁₇N₃

SMILES:

N(CCCCCC)C(N)=N

InChI:

InChI=1/C7H17N3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H4,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-40.2709 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 143.234 g/mol	logS: -1.98572	SlogP: 1.04977	Reactive groups: 0

Topological Properties
Globularity: 0.0324835	Sterimol/B1: 2.37429	Sterimol/B2: 2.37772	Sterimol/B3: 3.0851
Sterimol/B4: 3.30326	Sterimol/L: 13.9517

Surface and Volume Properties
Accessible surface: 381.244	Positive charged surface: 302.874	Negative charged surface: 78.3702	Volume: 163.625
Hydrophobic surface: 215.244	Hydrophilic surface: 166

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:

MMs02231295
NCID-ZINC01571100