MMsINC Database Search


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MMsINC code: MMs03175410

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1nnc2cccnc12

InChI:

InChI=1/C10H11N4O4/c15-4-6-7(16)8(17)10(18-6)14-9-5(12-13-14)2-1-3-11-9/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)=74.8404 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: -0.6657	SlogP: -1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.131515	Sterimol/B1: 3.47596	Sterimol/B2: 3.77845	Sterimol/B3: 4.05634
Sterimol/B4: 4.2971	Sterimol/L: 13.4303

Surface and Volume Properties
Accessible surface: 430.837	Positive charged surface: 256.747	Negative charged surface: 174.091	Volume: 209.375
Hydrophobic surface: 242.166	Hydrophilic surface: 188.671

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:

MMs03175409
PUBCHEM-ZINC04823304