MMsINC Database Search


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MMsINC code: MMs00557999

Type: Neutral
Formula: C₁₅H₂₂N₆O₂

SMILES:

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

InChI:

InChI=1/C15H22N6O2/c1-18-8-4-6-11(18)16-7-5-9-21-10-17-13-12(21)14(22)20(3)15(23)19(13)2/h10H,4-9H2,1-3H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.66825 kcal/mol

Physical Properties
Molecular Weight: 318.381 g/mol	logS: -1.28398	SlogP: 1.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0711278	Sterimol/B1: 2.55357	Sterimol/B2: 3.22655	Sterimol/B3: 5.1448
Sterimol/B4: 6.41939	Sterimol/L: 16.5272

Surface and Volume Properties
Accessible surface: 585.955	Positive charged surface: 504.766	Negative charged surface: 81.1894	Volume: 304.5
Hydrophobic surface: 476.424	Hydrophilic surface: 109.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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.