MMsINC Database Search


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MMsINC code: MMs00533963

Type: Neutral
Formula: C₁₄H₂₀N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC\N=C/1\NCCC\1)C

InChI:

InChI=1/C14H20N6O2/c1-18-12-11(13(21)19(2)14(18)22)20(9-17-12)8-4-7-16-10-5-3-6-15-10/h9H,3-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.42979 kcal/mol

Physical Properties
Molecular Weight: 304.354 g/mol	logS: -1.38997	SlogP: 0.9633	Reactive groups: 0

Topological Properties
Globularity: 0.062878	Sterimol/B1: 2.51834	Sterimol/B2: 2.73623	Sterimol/B3: 4.51389
Sterimol/B4: 6.84293	Sterimol/L: 16.4014

Surface and Volume Properties
Accessible surface: 555.934	Positive charged surface: 464.304	Negative charged surface: 91.6302	Volume: 287.75
Hydrophobic surface: 400.157	Hydrophilic surface: 155.777

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.