MMsINC Database Search


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MMsINC code: MMs01012851

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(NC(CC)C)Cn1ncc2c1cccc2

InChI:

InChI=1/C13H17N3O/c1-3-10(2)15-13(17)9-16-12-7-5-4-6-11(12)8-14-16/h4-8,10H,3,9H2,1-2H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9567 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -2.59037	SlogP: 2.2174	Reactive groups: 0

Topological Properties
Globularity: 0.063826	Sterimol/B1: 2.94205	Sterimol/B2: 3.25344	Sterimol/B3: 3.40726
Sterimol/B4: 5.51571	Sterimol/L: 14.444

Surface and Volume Properties
Accessible surface: 477.578	Positive charged surface: 318.309	Negative charged surface: 153.794	Volume: 238.125
Hydrophobic surface: 384.881	Hydrophilic surface: 92.697

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.