MMsINC Database Search


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MMsINC code: MMs02283925

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OCCN1CCN(CC1)c1c2c3nn(nc3ccc2ncc1)C

InChI:

InChI=1/C16H20N6O/c1-20-18-13-3-2-12-15(16(13)19-20)14(4-5-17-12)22-8-6-21(7-9-22)10-11-23/h2-5,23H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.135 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -1.41081	SlogP: 0.99	Reactive groups: 0

Topological Properties
Globularity: 0.0859925	Sterimol/B1: 2.14888	Sterimol/B2: 3.38238	Sterimol/B3: 3.93381
Sterimol/B4: 10.2133	Sterimol/L: 14.9469

Surface and Volume Properties
Accessible surface: 546.075	Positive charged surface: 441.011	Negative charged surface: 100.605	Volume: 298.125
Hydrophobic surface: 424.499	Hydrophilic surface: 121.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02283926
NCID-ZINC01641915