MMsINC Database Search


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MMsINC code: MMs03758308

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O1CC(n2c3ncnc(NC)c3nc2)CC1CO

InChI:

InChI=1/C11H15N5O2/c1-12-10-9-11(14-5-13-10)16(6-15-9)7-2-8(3-17)18-4-7/h5-8,17H,2-4H2,1H3,(H,12,13,14)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1993 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.76438	SlogP: 0.2858	Reactive groups: 0

Topological Properties
Globularity: 0.0583644	Sterimol/B1: 2.43616	Sterimol/B2: 3.11176	Sterimol/B3: 3.80853
Sterimol/B4: 5.53748	Sterimol/L: 14.8857

Surface and Volume Properties
Accessible surface: 467.888	Positive charged surface: 397.064	Negative charged surface: 70.8239	Volume: 230
Hydrophobic surface: 299.302	Hydrophilic surface: 168.586

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.