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MMsINC code: MMs03175718

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1C(n2c3ncnc(N)c3nc2)C(O)CC1C

InChI:

InChI=1/C10H13N5O2/c1-5-2-6(16)10(17-5)15-4-14-7-8(11)12-3-13-9(7)15/h3-6,10,16H,2H2,1H3,(H2,11,12,13)/t5-,6+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6795 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.89674	SlogP: 0.1723	Reactive groups: 0

Topological Properties
Globularity: 0.0595074	Sterimol/B1: 2.4116	Sterimol/B2: 2.6038	Sterimol/B3: 3.71175
Sterimol/B4: 5.73627	Sterimol/L: 13.1047

Surface and Volume Properties
Accessible surface: 433.544	Positive charged surface: 330.727	Negative charged surface: 102.817	Volume: 210.75
Hydrophobic surface: 191.968	Hydrophilic surface: 241.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.