MMsINC Database Search


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MMsINC code: MMs00321803

Type: Neutral
Formula: C₁₈H₂₀N₆O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1C)C

InChI:

InChI=1/C18H20N6O3/c1-11-6-3-4-7-12(11)22-8-5-9-23-14-15(20-17(22)23)21(2)18(27)24(16(14)26)10-13(19)25/h3-4,6-7H,5,8-10H2,1-2H3,(H2,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6627 kcal/mol

Physical Properties
Molecular Weight: 368.397 g/mol	logS: -3.83098	SlogP: 1.49702	Reactive groups: 0

Topological Properties
Globularity: 0.102574	Sterimol/B1: 2.24253	Sterimol/B2: 4.91224	Sterimol/B3: 6.17022
Sterimol/B4: 6.35262	Sterimol/L: 16.6526

Surface and Volume Properties
Accessible surface: 597.897	Positive charged surface: 414.484	Negative charged surface: 183.413	Volume: 333.875
Hydrophobic surface: 406.943	Hydrophilic surface: 190.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.