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MMsINC code: MMs01626058

Type: Neutral
Formula: C₁₉H₂₀N₅O₃+

SMILES:

O1CC[NH+](CC1)CN1c2c(cccc2)\C(=N\NC(=O)c2cccnc2)\C1=O

InChI:

InChI=1/C19H19N5O3/c25-18(14-4-3-7-20-12-14)22-21-17-15-5-1-2-6-16(15)24(19(17)26)13-23-8-10-27-11-9-23/h1-7,12H,8-11,13H2,(H,22,25)/p+1/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.787 kcal/mol

Physical Properties
Molecular Weight: 366.401 g/mol	logS: -2.69423	SlogP: -0.5651	Reactive groups: 0

Topological Properties
Globularity: 0.0436902	Sterimol/B1: 2.93577	Sterimol/B2: 3.76294	Sterimol/B3: 4.06552
Sterimol/B4: 8.25791	Sterimol/L: 18.3846

Surface and Volume Properties
Accessible surface: 626.593	Positive charged surface: 426.208	Negative charged surface: 200.385	Volume: 341
Hydrophobic surface: 477.429	Hydrophilic surface: 149.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs01626059
ENAMINE-ZINC05600400