MMsINC Database Search


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MMsINC code: MMs01226740

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9431 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -2.3952	SlogP: 2.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0881952	Sterimol/B1: 3.44464	Sterimol/B2: 3.61987	Sterimol/B3: 4.06517
Sterimol/B4: 4.10056	Sterimol/L: 14.8764

Surface and Volume Properties
Accessible surface: 482.714	Positive charged surface: 305.552	Negative charged surface: 177.161	Volume: 234.875
Hydrophobic surface: 346.254	Hydrophilic surface: 136.46

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.