MMsINC Database Search


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MMsINC code: MMs02083238

Type: Ionized
Formula: C₁₄H₁₉N₄O₅+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H18N4O5/c19-13(15-4-5-17-6-8-23-9-7-17)14(20)16-11-2-1-3-12(10-11)18(21)22/h1-3,10H,4-9H2,(H,15,19)(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2862 kcal/mol

Physical Properties
Molecular Weight: 323.329 g/mol	logS: -2.71475	SlogP: -1.4354	Reactive groups: 0

Topological Properties
Globularity: 0.0256405	Sterimol/B1: 2.67291	Sterimol/B2: 2.95828	Sterimol/B3: 3.70042
Sterimol/B4: 6.36272	Sterimol/L: 18.6344

Surface and Volume Properties
Accessible surface: 572.506	Positive charged surface: 374.806	Negative charged surface: 197.7	Volume: 291.875
Hydrophobic surface: 358.12	Hydrophilic surface: 214.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02083237
IFLAB-ZINC05251520