MMsINC Database Search


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MMsINC code: MMs02333037

Type: Neutral
Formula: C₁₇H₂₁N₇O₃

SMILES:

O(C)c1nc(nc2nc(N)c(nc12)-c1ccc(N(CCO)CCO)cc1)N

InChI:

InChI=1/C17H21N7O3/c1-27-16-13-15(22-17(19)23-16)21-14(18)12(20-13)10-2-4-11(5-3-10)24(6-8-25)7-9-26/h2-5,25-26H,6-9H2,1H3,(H4,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.286 kcal/mol

Physical Properties
Molecular Weight: 371.401 g/mol	logS: -3.45791	SlogP: 0.0508	Reactive groups: 0

Topological Properties
Globularity: 0.081143	Sterimol/B1: 2.46023	Sterimol/B2: 3.8198	Sterimol/B3: 4.89746
Sterimol/B4: 8.57345	Sterimol/L: 17.4173

Surface and Volume Properties
Accessible surface: 633.171	Positive charged surface: 503.268	Negative charged surface: 126.754	Volume: 338.5
Hydrophobic surface: 311.571	Hydrophilic surface: 321.6

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.