MMsINC Database Search


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MMsINC code: MMs01226102

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)Cn1nnc2c1cccc2)C

InChI:

InChI=1/C15H13N3O2/c1-20-15(19)12-8-6-11(7-9-12)10-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3905 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.2003	SlogP: 2.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0885237	Sterimol/B1: 2.68919	Sterimol/B2: 3.34515	Sterimol/B3: 4.02266
Sterimol/B4: 6.21072	Sterimol/L: 14.7411

Surface and Volume Properties
Accessible surface: 491.144	Positive charged surface: 286.721	Negative charged surface: 204.423	Volume: 253.375
Hydrophobic surface: 384.007	Hydrophilic surface: 107.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.