MMsINC Database Search


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MMsINC code: MMs02289326

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCO)Cc1ccccc1)C

InChI:

InChI=1/C16H18N4O3/c1-18-14-13(15(22)19(2)16(18)23)20(8-9-21)12(17-14)10-11-6-4-3-5-7-11/h3-7,21H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2239 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -2.12054	SlogP: 1.37437	Reactive groups: 0

Topological Properties
Globularity: 0.145194	Sterimol/B1: 2.15398	Sterimol/B2: 2.82404	Sterimol/B3: 4.97059
Sterimol/B4: 9.70358	Sterimol/L: 14.1098

Surface and Volume Properties
Accessible surface: 547.072	Positive charged surface: 392.436	Negative charged surface: 154.635	Volume: 294.875
Hydrophobic surface: 409.812	Hydrophilic surface: 137.26

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.