MMsINC Database Search


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MMsINC code: MMs02768827

Type: Ionized
Formula: C₁₀H₁₂N₅O₃-

SMILES:

O1C(C)C(O)C([O-])C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H12N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16H,1H3,(H2,11,12,13)/q-1/t4-,6+,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7389 kcal/mol

Physical Properties
Molecular Weight: 250.238 g/mol	logS: -1.56395	SlogP: -0.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0717288	Sterimol/B1: 2.53246	Sterimol/B2: 2.66694	Sterimol/B3: 4.13243
Sterimol/B4: 5.79362	Sterimol/L: 13.511

Surface and Volume Properties
Accessible surface: 431.747	Positive charged surface: 294.96	Negative charged surface: 136.788	Volume: 214.875
Hydrophobic surface: 180.29	Hydrophilic surface: 251.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02768826
PUBCHEM-ZINC01095430