MMsINC Database Search


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MMsINC code: MMs02359845

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)CNC)cc1)CNC

InChI:

InChI=1/C12H18N4O2/c1-13-7-11(17)15-9-3-5-10(6-4-9)16-12(18)8-14-2/h3-6,13-14H,7-8H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.294 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -1.32294	SlogP: 0.0024	Reactive groups: 0

Topological Properties
Globularity: 0.0155034	Sterimol/B1: 2.35824	Sterimol/B2: 2.49224	Sterimol/B3: 3.08303
Sterimol/B4: 6.0181	Sterimol/L: 17.7797

Surface and Volume Properties
Accessible surface: 525.617	Positive charged surface: 414.11	Negative charged surface: 111.507	Volume: 245.75
Hydrophobic surface: 384.939	Hydrophilic surface: 140.678

Pharmacophoric Properties
Hydrogen bond donors: 4	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.