MMsINC Database Search


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MMsINC code: MMs00567008

Type: Neutral
Formula: C₁₄H₁₀N₄O₃

SMILES:

O=C(Nc1ccccc1)c1cc([N+](=O)[O-])cc2c1[nH]nc2

InChI:

InChI=1/C14H10N4O3/c19-14(16-10-4-2-1-3-5-10)12-7-11(18(20)21)6-9-8-15-17-13(9)12/h1-8H,(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.774 kcal/mol

Physical Properties
Molecular Weight: 282.259 g/mol	logS: -4.42782	SlogP: 2.7234	Reactive groups: 0

Topological Properties
Globularity: 0.0156166	Sterimol/B1: 2.58673	Sterimol/B2: 2.74874	Sterimol/B3: 4.85062
Sterimol/B4: 5.74871	Sterimol/L: 14.5099

Surface and Volume Properties
Accessible surface: 483.241	Positive charged surface: 234.903	Negative charged surface: 243.788	Volume: 244.25
Hydrophobic surface: 314.927	Hydrophilic surface: 168.314

Pharmacophoric Properties
Hydrogen bond donors: 3	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.