MMsINC Database Search


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MMsINC code: MMs02266447

Type: Ionized
Formula: C₁₄H₁₉N₄O+

SMILES:

O=C1N(C=Nc2ncccc12)CC[NH+]1CCCCC1

InChI:

InChI=1/C14H18N4O/c19-14-12-5-4-6-15-13(12)16-11-18(14)10-9-17-7-2-1-3-8-17/h4-6,11H,1-3,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1711 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -1.66251	SlogP: 0.266	Reactive groups: 0

Topological Properties
Globularity: 0.0446169	Sterimol/B1: 2.52369	Sterimol/B2: 3.04601	Sterimol/B3: 3.45851
Sterimol/B4: 5.51996	Sterimol/L: 16.2775

Surface and Volume Properties
Accessible surface: 493.505	Positive charged surface: 380.971	Negative charged surface: 112.534	Volume: 259.5
Hydrophobic surface: 374.545	Hydrophilic surface: 118.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02266446
NCID-ZINC01617223