MMsINC Database Search


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MMsINC code: MMs00575985

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])cnc1NCCc1ccccc1

InChI:

InChI=1/C14H14N4O3/c15-13(19)12-8-11(18(20)21)9-17-14(12)16-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,15,19)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1768 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -3.10618	SlogP: 1.74327	Reactive groups: 0

Topological Properties
Globularity: 0.0526298	Sterimol/B1: 3.59785	Sterimol/B2: 3.7627	Sterimol/B3: 4.70194
Sterimol/B4: 5.70328	Sterimol/L: 16.2136

Surface and Volume Properties
Accessible surface: 520.918	Positive charged surface: 293.572	Negative charged surface: 227.345	Volume: 259.875
Hydrophobic surface: 321.215	Hydrophilic surface: 199.703

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

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Ions/Tautomers related molecules: no related molecules available.