MMsINC Database Search


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MMsINC code: MMs01974418

Type: Ionized
Formula: C₁₀H₁₀N₅O₂-

SMILES:

O=C([O-])C1N(CCC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C10H11N5O2/c16-10(17)6-2-1-3-15(6)9-7-8(12-4-11-7)13-5-14-9/h4-6H,1-3H2,(H,16,17)(H,11,12,13,14)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9384 kcal/mol

Physical Properties
Molecular Weight: 232.223 g/mol	logS: -2.51928	SlogP: -0.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0758948	Sterimol/B1: 2.407	Sterimol/B2: 3.31889	Sterimol/B3: 3.73153
Sterimol/B4: 6.68132	Sterimol/L: 11.7033

Surface and Volume Properties
Accessible surface: 416.137	Positive charged surface: 304.6	Negative charged surface: 111.537	Volume: 202.625
Hydrophobic surface: 232.932	Hydrophilic surface: 183.205

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01974417
IFLAB-ZINC00123826