MMsINC Database Search


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MMsINC code: MMs02793068

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C1NC(=NC(=C1)CCC)NC(C)c1ccccc1

InChI:

InChI=1/C15H19N3O/c1-3-7-13-10-14(19)18-15(17-13)16-11(2)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3,(H2,16,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.64914 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.62608	SlogP: 2.6025	Reactive groups: 0

Topological Properties
Globularity: 0.0731683	Sterimol/B1: 2.28385	Sterimol/B2: 3.41264	Sterimol/B3: 3.68713
Sterimol/B4: 8.03944	Sterimol/L: 15.3932

Surface and Volume Properties
Accessible surface: 522.189	Positive charged surface: 328.604	Negative charged surface: 193.585	Volume: 263.375
Hydrophobic surface: 380.032	Hydrophilic surface: 142.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.