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MMsINC code: MMs03288329

Type: Neutral
Formula: C₁₃H₁₉N₅O₃

SMILES:

O=C(N)C1N(CCC1)C(=O)C(NC(=O)C)Cc1[nH]cnc1

InChI:

InChI=1/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3635 kcal/mol

Physical Properties
Molecular Weight: 293.327 g/mol	logS: -1.2545	SlogP: -1.06683	Reactive groups: 0

Topological Properties
Globularity: 0.0670677	Sterimol/B1: 2.0957	Sterimol/B2: 3.02935	Sterimol/B3: 3.17115
Sterimol/B4: 7.92049	Sterimol/L: 13.9912

Surface and Volume Properties
Accessible surface: 510.595	Positive charged surface: 383.261	Negative charged surface: 127.334	Volume: 269.875
Hydrophobic surface: 331.362	Hydrophilic surface: 179.233

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03288330
PUBCHEM-ZINC05500716