MMsINC Database Search


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MMsINC code: MMs02093147

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(c1cc(N)c(N)cc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H14N2O3/c1-18-14(17)9-2-4-10(5-3-9)19-11-6-7-12(15)13(16)8-11/h2-8H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5364 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.99108	SlogP: 2.4299	Reactive groups: 0

Topological Properties
Globularity: 0.0533533	Sterimol/B1: 2.90659	Sterimol/B2: 3.1041	Sterimol/B3: 3.76734
Sterimol/B4: 5.48322	Sterimol/L: 15.6776

Surface and Volume Properties
Accessible surface: 492.071	Positive charged surface: 335.372	Negative charged surface: 156.699	Volume: 244.75
Hydrophobic surface: 343.73	Hydrophilic surface: 148.341

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