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MMsINC code: MMs02382164

Type: Ionized
Formula: C₁₀H₁₂N₅O₂-

SMILES:

O=C([O-])C(Nc1ncnc2[nH]cnc12)C(C)C

InChI:

InChI=1/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-6H,1-2H3,(H,16,17)(H2,11,12,13,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.07 kcal/mol

Physical Properties
Molecular Weight: 234.239 g/mol	logS: -2.5667	SlogP: -0.4607	Reactive groups: 0

Topological Properties
Globularity: 0.121871	Sterimol/B1: 3.32977	Sterimol/B2: 4.22308	Sterimol/B3: 4.22406
Sterimol/B4: 4.91826	Sterimol/L: 12.4929

Surface and Volume Properties
Accessible surface: 433.976	Positive charged surface: 296.666	Negative charged surface: 137.311	Volume: 210.375
Hydrophobic surface: 205.072	Hydrophilic surface: 228.904

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02382163
NCID-ZINC03954050