MMsINC Database Search


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MMsINC code: MMs03894415

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1c2c(cccc2)c(cc1)CN1CCNCC1

InChI:

InChI=1/C14H17N3/c1-2-4-14-13(3-1)12(5-6-16-14)11-17-9-7-15-8-10-17/h1-6,15H,7-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.332 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -1.76065	SlogP: 1.9064	Reactive groups: 0

Topological Properties
Globularity: 0.160781	Sterimol/B1: 2.53856	Sterimol/B2: 3.58345	Sterimol/B3: 3.70097
Sterimol/B4: 7.44209	Sterimol/L: 12.2041

Surface and Volume Properties
Accessible surface: 440.87	Positive charged surface: 342.244	Negative charged surface: 95.2494	Volume: 234.125
Hydrophobic surface: 380.651	Hydrophilic surface: 60.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03894416
PUBCHEM-ZINC06896877