MMsINC Database Search


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MMsINC code: MMs02231836

Type: Neutral
Formula: C₁₃H₁₂N₄O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)Nc1ncccn1)C

InChI:

InChI=1/C13H12N4O3/c1-20-11(18)9-5-2-3-6-10(9)16-13(19)17-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4694 kcal/mol

Physical Properties
Molecular Weight: 272.264 g/mol	logS: -3.13838	SlogP: 1.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0275221	Sterimol/B1: 1.969	Sterimol/B2: 2.46096	Sterimol/B3: 3.06476
Sterimol/B4: 8.43224	Sterimol/L: 15.2581

Surface and Volume Properties
Accessible surface: 499.203	Positive charged surface: 362.616	Negative charged surface: 136.587	Volume: 245.5
Hydrophobic surface: 380.023	Hydrophilic surface: 119.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.