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MMsINC code: MMs01871796

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(Nc1ccncc1)CCCCCN

InChI:

InChI=1/C11H17N3O/c12-7-3-1-2-4-11(15)14-10-5-8-13-9-6-10/h5-6,8-9H,1-4,7,12H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2114 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -0.50742	SlogP: 1.5392	Reactive groups: 0

Topological Properties
Globularity: 0.0240266	Sterimol/B1: 2.37111	Sterimol/B2: 2.53967	Sterimol/B3: 3.15158
Sterimol/B4: 5.1995	Sterimol/L: 16.6259

Surface and Volume Properties
Accessible surface: 466.654	Positive charged surface: 374.253	Negative charged surface: 92.4012	Volume: 218.25
Hydrophobic surface: 339.956	Hydrophilic surface: 126.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01871797
IBS-ZINC03882561