MMsINC Database Search


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MMsINC code: MMs03175599

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1CC(O)C(O)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(17)2-18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8777 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.36699	SlogP: -0.8553	Reactive groups: 0

Topological Properties
Globularity: 0.0612813	Sterimol/B1: 2.5394	Sterimol/B2: 2.80262	Sterimol/B3: 3.69814
Sterimol/B4: 6.18692	Sterimol/L: 14.2147

Surface and Volume Properties
Accessible surface: 439.19	Positive charged surface: 352.091	Negative charged surface: 87.0992	Volume: 215.125
Hydrophobic surface: 192.998	Hydrophilic surface: 246.192

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.