MMsINC Database Search


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MMsINC code: MMs03110077

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O(C)c1ccccc1-c1cncnc1NC

InChI:

InChI=1/C12H13N3O/c1-13-12-10(7-14-8-15-12)9-5-3-4-6-11(9)16-2/h3-8H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8863 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.87222	SlogP: 2.1939	Reactive groups: 0

Topological Properties
Globularity: 0.264062	Sterimol/B1: 2.1388	Sterimol/B2: 2.7131	Sterimol/B3: 5.1156
Sterimol/B4: 6.10163	Sterimol/L: 11.7726

Surface and Volume Properties
Accessible surface: 430.708	Positive charged surface: 343.067	Negative charged surface: 85.7812	Volume: 213.5
Hydrophobic surface: 357.906	Hydrophilic surface: 72.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.