MMsINC Database Search


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MMsINC code: MMs01970712

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O1CCCC1CNc1ncnc2c3c(oc12)nc(cc3C)C

InChI:

InChI=1/C16H18N4O2/c1-9-6-10(2)20-16-12(9)13-14(22-16)15(19-8-18-13)17-7-11-4-3-5-21-11/h6,8,11H,3-5,7H2,1-2H3,(H,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9076 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -4.64496	SlogP: 2.97874	Reactive groups: 0

Topological Properties
Globularity: 0.0201755	Sterimol/B1: 2.99055	Sterimol/B2: 3.28663	Sterimol/B3: 3.59032
Sterimol/B4: 7.21909	Sterimol/L: 16.6741

Surface and Volume Properties
Accessible surface: 559.01	Positive charged surface: 424.12	Negative charged surface: 129.352	Volume: 286.25
Hydrophobic surface: 427.075	Hydrophilic surface: 131.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.