MMsINC Database Search


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MMsINC code: MMs00351252

Type: Ionized
Formula: C₁₆H₂₁N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNc1c2c(nccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N4O3/c21-20(22)15-5-4-14(13-3-1-6-18-16(13)15)17-7-2-8-19-9-11-23-12-10-19/h1,3-6,17H,2,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.528 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.92686	SlogP: 0.8601	Reactive groups: 0

Topological Properties
Globularity: 0.0280204	Sterimol/B1: 2.55355	Sterimol/B2: 2.77172	Sterimol/B3: 3.65351
Sterimol/B4: 7.56402	Sterimol/L: 17.3951

Surface and Volume Properties
Accessible surface: 577.08	Positive charged surface: 400.427	Negative charged surface: 171.369	Volume: 302.125
Hydrophobic surface: 431.496	Hydrophilic surface: 145.584

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

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Parent related molecule:

MMs00351251
ASINEX-ZINC04543363