MMsINC Database Search


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MMsINC code: MMs03692626

Type: Ionized
Formula: C₁₀H₁₅N₄O₃+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1CC[NH+](CC1)C

InChI:

InChI=1/C10H14N4O3/c1-12-4-6-13(7-5-12)11-8-9-2-3-10(17-9)14(15)16/h2-3,8H,4-7H2,1H3/p+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7801 kcal/mol

Physical Properties
Molecular Weight: 239.255 g/mol	logS: -2.13403	SlogP: -0.648	Reactive groups: 0

Topological Properties
Globularity: 0.0901033	Sterimol/B1: 3.31549	Sterimol/B2: 3.43139	Sterimol/B3: 4.10321
Sterimol/B4: 5.35801	Sterimol/L: 13.9139

Surface and Volume Properties
Accessible surface: 471.389	Positive charged surface: 335.598	Negative charged surface: 135.791	Volume: 221.5
Hydrophobic surface: 299.226	Hydrophilic surface: 172.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03692625
PUBCHEM-ZINC06379355