MMsINC Database Search


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MMsINC code: MMs02816691

Type: Neutral
Formula: C₁₄H₁₂N₄O₃

SMILES:

O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c1[nH]ccc1)C

InChI:

InChI=1/C14H12N4O3/c1-21-14(20)18-13-16-9-5-4-8(7-11(9)17-13)12(19)10-3-2-6-15-10/h2-7,15H,1H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9117 kcal/mol

Physical Properties
Molecular Weight: 284.275 g/mol	logS: -3.35418	SlogP: 2.3003	Reactive groups: 0

Topological Properties
Globularity: 0.012004	Sterimol/B1: 2.47033	Sterimol/B2: 2.78372	Sterimol/B3: 3.20682
Sterimol/B4: 7.51971	Sterimol/L: 16.0458

Surface and Volume Properties
Accessible surface: 511.087	Positive charged surface: 308.325	Negative charged surface: 202.762	Volume: 251.125
Hydrophobic surface: 307.131	Hydrophilic surface: 203.956

Pharmacophoric Properties
Hydrogen bond donors: 4	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.