MMsINC Database Search


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MMsINC code: MMs00291185

Type: Ionized
Formula: C₁₅H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(N2CC([NH2+]C(C2)C)C)cc1

InChI:

InChI=1/C15H18N4O2/c1-10-8-18(9-11(2)17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3/p+1/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.579 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.23687	SlogP: 1.3034	Reactive groups: 0

Topological Properties
Globularity: 0.109926	Sterimol/B1: 2.13526	Sterimol/B2: 2.6042	Sterimol/B3: 4.86029
Sterimol/B4: 6.8837	Sterimol/L: 13.4162

Surface and Volume Properties
Accessible surface: 510.441	Positive charged surface: 327.016	Negative charged surface: 178.018	Volume: 277.75
Hydrophobic surface: 353.744	Hydrophilic surface: 156.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00291184
ASINEX-ZINC03877888