MMsINC Database Search


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MMsINC code: MMs01747467

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)CCC

InChI:

InChI=1/C16H18N4O/c1-3-7-14(21)18-15-12-10-11-8-5-6-9-13(11)17-16(12)20(4-2)19-15/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1364 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -4.95212	SlogP: 3.6094	Reactive groups: 0

Topological Properties
Globularity: 0.0217027	Sterimol/B1: 2.72516	Sterimol/B2: 2.75838	Sterimol/B3: 4.16
Sterimol/B4: 7.57537	Sterimol/L: 17.2108

Surface and Volume Properties
Accessible surface: 556.409	Positive charged surface: 372.857	Negative charged surface: 172.752	Volume: 279.625
Hydrophobic surface: 434.833	Hydrophilic surface: 121.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.