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MMsINC code: MMs00291188

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.594 kcal/mol

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

Topological Properties
Globularity: 0.0913892	Sterimol/B1: 2.22242	Sterimol/B2: 3.25826	Sterimol/B3: 4.93542
Sterimol/B4: 6.66386	Sterimol/L: 13.4809

Surface and Volume Properties
Accessible surface: 493.791	Positive charged surface: 317.385	Negative charged surface: 171.032	Volume: 275.5
Hydrophobic surface: 340.902	Hydrophilic surface: 152.889

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:

MMs00291187
ASINEX-ZINC03877890