MMsINC Database Search


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MMsINC code: MMs01190904

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1c2cccnc2nc1-c1c(cccc1NC(=O)C)C

InChI:

InChI=1/C15H13N3O2/c1-9-5-3-6-11(17-10(2)19)13(9)15-18-14-12(20-15)7-4-8-16-14/h3-8H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5656 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -5.8354	SlogP: 3.15662	Reactive groups: 0

Topological Properties
Globularity: 0.0446417	Sterimol/B1: 2.20006	Sterimol/B2: 2.68223	Sterimol/B3: 3.17432
Sterimol/B4: 9.45809	Sterimol/L: 13.5922

Surface and Volume Properties
Accessible surface: 488.613	Positive charged surface: 299.88	Negative charged surface: 188.733	Volume: 249.875
Hydrophobic surface: 399.668	Hydrophilic surface: 88.945

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.