MMsINC Database Search


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MMsINC code: MMs03076206

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

OC1C(O)C(O)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4836 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.14108	SlogP: -1.4685	Reactive groups: 0

Topological Properties
Globularity: 0.112437	Sterimol/B1: 2.4753	Sterimol/B2: 3.06815	Sterimol/B3: 4.52177
Sterimol/B4: 5.6647	Sterimol/L: 13.5095

Surface and Volume Properties
Accessible surface: 441.824	Positive charged surface: 333.908	Negative charged surface: 107.916	Volume: 216.625
Hydrophobic surface: 149.963	Hydrophilic surface: 291.861

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.