MMsINC Database Search


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MMsINC code: MMs03287652

Type: Neutral
Formula: C₁₃H₁₉N₅O₂

SMILES:

OCC1C(C)(C)C(n2c3ncnc(N)c3nc2)C1CO

InChI:

InChI=1/C13H19N5O2/c1-13(2)8(4-20)7(3-19)10(13)18-6-17-9-11(14)15-5-16-12(9)18/h5-8,10,19-20H,3-4H2,1-2H3,(H2,14,15,16)/t7-,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1484 kcal/mol

Physical Properties
Molecular Weight: 277.328 g/mol	logS: -1.89982	SlogP: 0.3019	Reactive groups: 0

Topological Properties
Globularity: 0.203992	Sterimol/B1: 2.35958	Sterimol/B2: 2.5534	Sterimol/B3: 5.43762
Sterimol/B4: 7.05143	Sterimol/L: 14.237

Surface and Volume Properties
Accessible surface: 486.56	Positive charged surface: 357.317	Negative charged surface: 108.005	Volume: 261.25
Hydrophobic surface: 208.212	Hydrophilic surface: 278.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.