MMsINC Database Search


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MMsINC code: MMs02878489

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)NCC=C

InChI:

InChI=1/C10H11N3O3/c1-2-6-11-10(14)12-8-4-3-5-9(7-8)13(15)16/h2-5,7H,1,6H2,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9436 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -2.71465	SlogP: 1.9023	Reactive groups: 0

Topological Properties
Globularity: 0.0178655	Sterimol/B1: 2.11425	Sterimol/B2: 3.38785	Sterimol/B3: 4.35364
Sterimol/B4: 4.36823	Sterimol/L: 15.818

Surface and Volume Properties
Accessible surface: 440.972	Positive charged surface: 227	Negative charged surface: 213.971	Volume: 199.5
Hydrophobic surface: 230.758	Hydrophilic surface: 210.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.