MMsINC Database Search


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MMsINC code: MMs02350996

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nccnc2nc1

InChI:

InChI=1/C10H11N4O4/c15-3-5-6(16)7(17)10(18-5)14-4-13-8-9(14)12-2-1-11-8/h1-2,4-7,10,15-16H,3H2/q-1/t5-,6+,7+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6998 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: -1.29254	SlogP: -1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.154434	Sterimol/B1: 3.00396	Sterimol/B2: 3.64698	Sterimol/B3: 4.07479
Sterimol/B4: 4.44767	Sterimol/L: 13.3289

Surface and Volume Properties
Accessible surface: 425.177	Positive charged surface: 293.777	Negative charged surface: 131.4	Volume: 209.5
Hydrophobic surface: 247.086	Hydrophilic surface: 178.091

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:

MMs02350995
NCID-ZINC01727423