MMsINC Database Search


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MMsINC code: MMs00291196

Type: Ionized
Formula: C₁₅H₁₉N₄O₃+

SMILES:

OCC[NH+]1CCN(CC1)c1c2ncccc2c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H18N4O3/c20-11-10-17-6-8-18(9-7-17)14-4-3-13(19(21)22)12-2-1-5-16-15(12)14/h1-5,20H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.909 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -2.51086	SlogP: -0.1598	Reactive groups: 0

Topological Properties
Globularity: 0.0664089	Sterimol/B1: 2.4331	Sterimol/B2: 3.27972	Sterimol/B3: 3.68034
Sterimol/B4: 7.33192	Sterimol/L: 15.4996

Surface and Volume Properties
Accessible surface: 526.15	Positive charged surface: 366.327	Negative charged surface: 153.858	Volume: 285
Hydrophobic surface: 366.333	Hydrophilic surface: 159.817

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

MMs00291195
ASINEX-ZINC03877896