MMsINC Database Search


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MMsINC code: MMs02268451

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1C(CCC1n1c2nc(ncc2nc1)N)CO

InChI:

InChI=1/C10H13N5O2/c11-10-12-3-7-9(14-10)15(5-13-7)8-2-1-6(4-16)17-8/h3,5-6,8,16H,1-2,4H2,(H2,11,12,14)/t6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3667 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -2.06178	SlogP: 0.1739	Reactive groups: 0

Topological Properties
Globularity: 0.0663135	Sterimol/B1: 2.72649	Sterimol/B2: 3.1489	Sterimol/B3: 3.52944
Sterimol/B4: 5.53672	Sterimol/L: 13.6365

Surface and Volume Properties
Accessible surface: 442.921	Positive charged surface: 353.754	Negative charged surface: 89.1666	Volume: 211.625
Hydrophobic surface: 248.253	Hydrophilic surface: 194.668

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.