MMsINC Database Search


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MMsINC code: MMs02006225

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(NC(C)c1[nH]c2c(n1)cccc2)C(C)C

InChI:

InChI=1/C13H17N3O/c1-8(2)13(17)14-9(3)12-15-10-6-4-5-7-11(10)16-12/h4-9H,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8567 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -2.52064	SlogP: 2.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0697994	Sterimol/B1: 2.82754	Sterimol/B2: 2.86074	Sterimol/B3: 4.41013
Sterimol/B4: 5.64079	Sterimol/L: 15.0457

Surface and Volume Properties
Accessible surface: 480.01	Positive charged surface: 307.764	Negative charged surface: 172.247	Volume: 235.75
Hydrophobic surface: 352.735	Hydrophilic surface: 127.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.