MMsINC Database Search


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MMsINC code: MMs02847298

Type: Ionized
Formula: C₁₂H₁₉N₄O+

SMILES:

O=C(NCN1CC[NH+](CC1)C)c1ccncc1

InChI:

InChI=1/C12H18N4O/c1-15-6-8-16(9-7-15)10-14-12(17)11-2-4-13-5-3-11/h2-5H,6-10H2,1H3,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6763 kcal/mol

Physical Properties
Molecular Weight: 235.311 g/mol	logS: 0.1014	SlogP: -1.4008	Reactive groups: 0

Topological Properties
Globularity: 0.0832373	Sterimol/B1: 2.4066	Sterimol/B2: 3.01555	Sterimol/B3: 3.67725
Sterimol/B4: 5.19977	Sterimol/L: 15.3358

Surface and Volume Properties
Accessible surface: 480.115	Positive charged surface: 402.755	Negative charged surface: 77.3596	Volume: 241.625
Hydrophobic surface: 366.926	Hydrophilic surface: 113.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02847297
PUBCHEM-ZINC02007839