MMsINC Database Search


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MMsINC code: MMs00811483

Type: Neutral
Formula: C₁₅H₁₀N₄O₃

SMILES:

O=C(n1nnc2c1cccc2)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H10N4O3/c20-15(18-14-8-4-2-6-12(14)16-17-18)10-9-11-5-1-3-7-13(11)19(21)22/h1-10H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.421 kcal/mol

Physical Properties
Molecular Weight: 294.27 g/mol	logS: -4.50193	SlogP: 2.6931	Reactive groups: 0

Topological Properties
Globularity: 0.00374814	Sterimol/B1: 2.15377	Sterimol/B2: 2.55028	Sterimol/B3: 2.86065
Sterimol/B4: 6.78091	Sterimol/L: 16.5347

Surface and Volume Properties
Accessible surface: 514.698	Positive charged surface: 202.947	Negative charged surface: 311.75	Volume: 257.375
Hydrophobic surface: 351.679	Hydrophilic surface: 163.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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.