MMsINC Database Search


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MMsINC code: MMs02290709

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O1c2c(-c3nc(ncc3C1N1CCOCC1)N)cccc2

InChI:

InChI=1/C15H16N4O2/c16-15-17-9-11-13(18-15)10-3-1-2-4-12(10)21-14(11)19-5-7-20-8-6-19/h1-4,9,14H,5-8H2,(H2,16,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.837 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -3.24842	SlogP: 1.5445	Reactive groups: 0

Topological Properties
Globularity: 0.21505	Sterimol/B1: 2.45062	Sterimol/B2: 3.93775	Sterimol/B3: 3.96769
Sterimol/B4: 8.26557	Sterimol/L: 12.9314

Surface and Volume Properties
Accessible surface: 478.503	Positive charged surface: 355.088	Negative charged surface: 120.647	Volume: 259.5
Hydrophobic surface: 344.217	Hydrophilic surface: 134.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.