MMsINC Database Search


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MMsINC code: MMs02119414

Type: Tautomer
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(N\C=C\C(=O)Nc1ccccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O4/c20-16(18-14-4-2-1-3-5-14)10-11-17-23-12-13-6-8-15(9-7-13)19(21)22/h1-11,17H,12H2,(H,18,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6664 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.2576	SlogP: 3.0348	Reactive groups: 0

Topological Properties
Globularity: 0.0288671	Sterimol/B1: 3.16836	Sterimol/B2: 3.43067	Sterimol/B3: 3.96672
Sterimol/B4: 5.03214	Sterimol/L: 20.2279

Surface and Volume Properties
Accessible surface: 591.421	Positive charged surface: 289.46	Negative charged surface: 301.96	Volume: 287.25
Hydrophobic surface: 428.858	Hydrophilic surface: 162.563

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

search links for this molecule:

Parent related molecule:

MMs02119413
KEYORGANICS-ZINC04051511