MMsINC Database Search


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MMsINC code: MMs00106628

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(N)cc3)cc1

InChI:

InChI=1/C14H13N3O/c1-18-12-5-3-11(4-6-12)17-9-16-13-8-10(15)2-7-14(13)17/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8708 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.29371	SlogP: 2.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0344505	Sterimol/B1: 2.58076	Sterimol/B2: 2.71714	Sterimol/B3: 3.1603
Sterimol/B4: 6.0859	Sterimol/L: 15.3107

Surface and Volume Properties
Accessible surface: 466.513	Positive charged surface: 311.836	Negative charged surface: 154.677	Volume: 232.75
Hydrophobic surface: 365.247	Hydrophilic surface: 101.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.