MMsINC Database Search


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MMsINC code: MMs00330181

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

[nH]1c2c(nc1CCCN)cc(cc2)C

InChI:

InChI=1/C11H15N3/c1-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3952 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -2.03848	SlogP: 1.76259	Reactive groups: 0

Topological Properties
Globularity: 0.0378441	Sterimol/B1: 2.51645	Sterimol/B2: 2.93164	Sterimol/B3: 3.30701
Sterimol/B4: 5.50782	Sterimol/L: 14.4989

Surface and Volume Properties
Accessible surface: 438.347	Positive charged surface: 316.673	Negative charged surface: 121.674	Volume: 198.125
Hydrophobic surface: 325.945	Hydrophilic surface: 112.402

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00330183
ASINEX-ZINC04385482