MMsINC Database Search


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MMsINC code: MMs03448960

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O1C(C=CC1n1c2ncnc(N)c2nc1)(CO)C

InChI:

InChI=1/C11H13N5O2/c1-11(4-17)3-2-7(18-11)16-6-15-8-9(12)13-5-14-10(8)16/h2-3,5-7,17H,4H2,1H3,(H2,12,13,14)/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1952 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -2.20079	SlogP: 0.34	Reactive groups: 0

Topological Properties
Globularity: 0.0607605	Sterimol/B1: 2.41077	Sterimol/B2: 3.26001	Sterimol/B3: 4.48295
Sterimol/B4: 4.8689	Sterimol/L: 13.5709

Surface and Volume Properties
Accessible surface: 450.788	Positive charged surface: 337.882	Negative charged surface: 112.907	Volume: 223.375
Hydrophobic surface: 194.886	Hydrophilic surface: 255.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.