MMsINC Database Search


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MMsINC code: MMs02448814

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1ncc2nccnc12

InChI:

InChI=1/C10H11N4O4/c15-4-6-7(16)8(17)10(18-6)14-9-5(3-13-14)11-1-2-12-9/h1-3,6-8,10,15-16H,4H2/q-1/t6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1319 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: 0.1127	SlogP: -1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.0930879	Sterimol/B1: 3.20521	Sterimol/B2: 3.21057	Sterimol/B3: 4.43857
Sterimol/B4: 4.52154	Sterimol/L: 12.7611

Surface and Volume Properties
Accessible surface: 423.902	Positive charged surface: 303.766	Negative charged surface: 120.136	Volume: 209.625
Hydrophobic surface: 255.787	Hydrophilic surface: 168.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02448813
NCID-ZINC05208091