MMsINC Database Search


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MMsINC code: MMs02158164

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)=43.8931 kcal/mol

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

Topological Properties
Globularity: 0.0846694	Sterimol/B1: 2.37083	Sterimol/B2: 2.5638	Sterimol/B3: 4.203
Sterimol/B4: 5.8241	Sterimol/L: 13.4583

Surface and Volume Properties
Accessible surface: 434.985	Positive charged surface: 294.273	Negative charged surface: 140.712	Volume: 213.5
Hydrophobic surface: 173.453	Hydrophilic surface: 261.532

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:

MMs02158163
MAYBRIDGE-ZINC01999286