MMsINC Database Search


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MMsINC code: MMs03054157

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1NC(=C2CCCCNC2=N1)Cc1ccccc1

InChI:

InChI=1/C15H17N3O/c19-15-17-13(10-11-6-2-1-3-7-11)12-8-4-5-9-16-14(12)18-15/h1-3,6-7H,4-5,8-10H2,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8473 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.07988	SlogP: 2.37837	Reactive groups: 0

Topological Properties
Globularity: 0.166806	Sterimol/B1: 2.62822	Sterimol/B2: 3.19598	Sterimol/B3: 4.64506
Sterimol/B4: 7.56531	Sterimol/L: 12.3197

Surface and Volume Properties
Accessible surface: 465.581	Positive charged surface: 301.164	Negative charged surface: 164.417	Volume: 250.5
Hydrophobic surface: 335.69	Hydrophilic surface: 129.891

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