MMsINC Database Search


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MMsINC code: MMs00490616

Type: Neutral
Formula: C₁₄H₂₀N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=N)N1CCCCC1)C

InChI:

InChI=1/C14H20N6O2/c1-17-12-11(13(21)18(2)14(17)22)20(9-16-12)8-10(15)19-6-4-3-5-7-19/h9,15H,3-8H2,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.42833 kcal/mol

Physical Properties
Molecular Weight: 304.354 g/mol	logS: -1.70982	SlogP: 1.25447	Reactive groups: 1

Topological Properties
Globularity: 0.0807745	Sterimol/B1: 3.05401	Sterimol/B2: 3.28702	Sterimol/B3: 3.98917
Sterimol/B4: 6.60668	Sterimol/L: 15.5708

Surface and Volume Properties
Accessible surface: 525.259	Positive charged surface: 427.572	Negative charged surface: 97.6872	Volume: 284.75
Hydrophobic surface: 399.002	Hydrophilic surface: 126.257

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.