MMsINC Database Search


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MMsINC code: MMs02688332

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1nccnc1

InChI:

InChI=1/C13H13N3O/c1-10(11-5-3-2-4-6-11)16-13(17)12-9-14-7-8-15-12/h2-10H,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9983 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.26276	SlogP: 2.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0782177	Sterimol/B1: 2.17309	Sterimol/B2: 2.31949	Sterimol/B3: 4.56113
Sterimol/B4: 6.23085	Sterimol/L: 14.0005

Surface and Volume Properties
Accessible surface: 461.637	Positive charged surface: 306.669	Negative charged surface: 154.967	Volume: 227.375
Hydrophobic surface: 373.196	Hydrophilic surface: 88.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.