MMsINC Database Search


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MMsINC code: MMs03317759

Type: Neutral
Formula: C₁₃H₁₀N₄O₃

SMILES:

O(Cc1ncccc1)c1n[nH]c2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C13H10N4O3/c18-17(19)10-4-5-12-11(7-10)13(16-15-12)20-8-9-3-1-2-6-14-9/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0388 kcal/mol

Physical Properties
Molecular Weight: 270.248 g/mol	logS: -3.48215	SlogP: 2.7115	Reactive groups: 0

Topological Properties
Globularity: 0.0038626	Sterimol/B1: 2.37341	Sterimol/B2: 2.37668	Sterimol/B3: 3.70456
Sterimol/B4: 6.45387	Sterimol/L: 14.8685

Surface and Volume Properties
Accessible surface: 482.349	Positive charged surface: 253.832	Negative charged surface: 222.929	Volume: 235
Hydrophobic surface: 318.023	Hydrophilic surface: 164.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.