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MMsINC code: MMs02022872

Type: Neutral
Formula: C₁₀H₁₁N₅O₂

SMILES:

OC(=O)C1N(CCC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C10H11N5O2/c16-10(17)6-2-1-3-15(6)9-7-8(12-4-11-7)13-5-14-9/h4-6H,1-3H2,(H,16,17)(H,11,12,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9579 kcal/mol

Physical Properties
Molecular Weight: 233.231 g/mol	logS: -2.25883	SlogP: 0.4063	Reactive groups: 0

Topological Properties
Globularity: 0.147749	Sterimol/B1: 2.90468	Sterimol/B2: 3.26128	Sterimol/B3: 4.34475
Sterimol/B4: 5.59279	Sterimol/L: 11.4892

Surface and Volume Properties
Accessible surface: 422.313	Positive charged surface: 326.32	Negative charged surface: 95.9932	Volume: 204
Hydrophobic surface: 228.373	Hydrophilic surface: 193.94

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02022873
IFLAB-ZINC04159255