MMsINC Database Search


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MMsINC code: MMs03912704

Type: Neutral
Formula: C₁₄H₁₉N₄O-

SMILES:

OCCC1=CC=CN(Cc2cnc(nc2N)C)[C-]1C

InChI:

InChI=1/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2978 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -0.78872	SlogP: 1.82361	Reactive groups: 0

Topological Properties
Globularity: 0.0894772	Sterimol/B1: 3.37453	Sterimol/B2: 3.89606	Sterimol/B3: 3.89892
Sterimol/B4: 4.39183	Sterimol/L: 16.1399

Surface and Volume Properties
Accessible surface: 496.365	Positive charged surface: 364.542	Negative charged surface: 131.823	Volume: 260.625
Hydrophobic surface: 333.805	Hydrophilic surface: 162.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	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.