MMsINC Database Search


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MMsINC code: MMs03076551

Type: Neutral
Formula: C₉H₁₁N₅O₂

SMILES:

O1C(CC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C9H11N5O2/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(2-15)16-6/h3-6,15H,1-2H2,(H2,10,11,12)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0082 kcal/mol

Physical Properties
Molecular Weight: 221.22 g/mol	logS: -1.56953	SlogP: -0.2162	Reactive groups: 0

Topological Properties
Globularity: 0.0435135	Sterimol/B1: 2.50737	Sterimol/B2: 2.79822	Sterimol/B3: 3.06321
Sterimol/B4: 5.59925	Sterimol/L: 13.9973

Surface and Volume Properties
Accessible surface: 420.839	Positive charged surface: 262.257	Negative charged surface: 82.1808	Volume: 194.625
Hydrophobic surface: 189.205	Hydrophilic surface: 231.634

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.