MMsINC Database Search


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MMsINC code: MMs00063470

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCNCC1)C

InChI:

InChI=1/C17H20N6O2/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22/h2-6,18H,7-11H2,1H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5943 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -3.00715	SlogP: 0.907	Reactive groups: 0

Topological Properties
Globularity: 0.177974	Sterimol/B1: 2.19702	Sterimol/B2: 2.54904	Sterimol/B3: 5.06427
Sterimol/B4: 9.3925	Sterimol/L: 13.3315

Surface and Volume Properties
Accessible surface: 552.114	Positive charged surface: 409.061	Negative charged surface: 143.054	Volume: 314.25
Hydrophobic surface: 380.411	Hydrophilic surface: 171.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00063471
ASINEX-ZINC00044054