MMsINC Database Search


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MMsINC code: MMs01206455

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1c(nc2c(cccc2)c1NC(C)C)C1CC1

InChI:

InChI=1/C14H17N3/c1-9(2)15-14-11-5-3-4-6-12(11)16-13(17-14)10-7-8-10/h3-6,9-10H,7-8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2309 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.19035	SlogP: 3.3275	Reactive groups: 0

Topological Properties
Globularity: 0.0854742	Sterimol/B1: 2.1441	Sterimol/B2: 3.71173	Sterimol/B3: 4.43339
Sterimol/B4: 7.84133	Sterimol/L: 11.7405

Surface and Volume Properties
Accessible surface: 477.484	Positive charged surface: 310.231	Negative charged surface: 162.448	Volume: 241.375
Hydrophobic surface: 361.059	Hydrophilic surface: 116.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.