MMsINC Database Search


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MMsINC code: MMs00180197

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O1CCCC1Cn1c(cnc1N)-c1ccccc1

InChI:

InChI=1/C14H17N3O/c15-14-16-9-13(11-5-2-1-3-6-11)17(14)10-12-7-4-8-18-12/h1-3,5-6,9,12H,4,7-8,10H2,(H2,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0002 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.29593	SlogP: 2.5777	Reactive groups: 0

Topological Properties
Globularity: 0.0777152	Sterimol/B1: 2.71703	Sterimol/B2: 3.30271	Sterimol/B3: 3.57001
Sterimol/B4: 7.2078	Sterimol/L: 13.0506

Surface and Volume Properties
Accessible surface: 462.075	Positive charged surface: 333.192	Negative charged surface: 128.883	Volume: 244
Hydrophobic surface: 374.68	Hydrophilic surface: 87.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.