MMsINC Database Search


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MMsINC code: MMs00082845

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1c(cc(nc1NCCc1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7593 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.14209	SlogP: 2.74801	Reactive groups: 0

Topological Properties
Globularity: 0.0611183	Sterimol/B1: 1.969	Sterimol/B2: 3.61595	Sterimol/B3: 3.61878
Sterimol/B4: 6.84367	Sterimol/L: 15.5402

Surface and Volume Properties
Accessible surface: 500.516	Positive charged surface: 333.737	Negative charged surface: 166.779	Volume: 244
Hydrophobic surface: 451.133	Hydrophilic surface: 49.383

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.