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NCID-ZINC01600277

MMsINC code: MMs02253456

Type: Tautomer
Formula: C₁₀H₁₅N₃

SMILES:

n1cc(N)c(N2CCCCC2)cc1

InChI:

InChI=1/C10H15N3/c11-9-8-12-5-4-10(9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1046 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.251 g/mol	logS: -0.52918	SlogP: 1.6541	Reactive groups: 0

Topological Properties
Globularity: 0.189804	Sterimol/B1: 2.83304	Sterimol/B2: 3.58784	Sterimol/B3: 3.64995
Sterimol/B4: 5.65062	Sterimol/L: 11.2937

Surface and Volume Properties
Accessible surface: 376.831	Positive charged surface: 315.751	Negative charged surface: 61.0798	Volume: 186.25
Hydrophobic surface: 300.829	Hydrophilic surface: 76.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02253455
NCID-ZINC01600277