MMsINC Database Search


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MMsINC code: MMs02350995

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2nccnc2nc1

InChI:

InChI=1/C10H12N4O4/c15-3-5-6(16)7(17)10(18-5)14-4-13-8-9(14)12-2-1-11-8/h1-2,4-7,10,15-17H,3H2/t5-,6+,7+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.331 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -1.22102	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0582831	Sterimol/B1: 3.10324	Sterimol/B2: 3.18612	Sterimol/B3: 3.67229
Sterimol/B4: 5.06729	Sterimol/L: 13.3866

Surface and Volume Properties
Accessible surface: 434.453	Positive charged surface: 331.36	Negative charged surface: 103.093	Volume: 212.5
Hydrophobic surface: 226.344	Hydrophilic surface: 208.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02350996
NCID-ZINC01727423