MMsINC Database Search


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MMsINC code: MMs03143842

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C1NC(=NC(C)=C1C(C=C)C)c1ncccc1

InChI:

InChI=1/C14H15N3O/c1-4-9(2)12-10(3)16-13(17-14(12)18)11-7-5-6-8-15-11/h4-9H,1H2,2-3H3,(H,16,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5959 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.1653	SlogP: 2.0541	Reactive groups: 0

Topological Properties
Globularity: 0.0777867	Sterimol/B1: 2.23206	Sterimol/B2: 3.73739	Sterimol/B3: 4.21187
Sterimol/B4: 6.51769	Sterimol/L: 14.4257

Surface and Volume Properties
Accessible surface: 470.951	Positive charged surface: 299.534	Negative charged surface: 171.417	Volume: 241.875
Hydrophobic surface: 331.333	Hydrophilic surface: 139.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.