MMsINC Database Search


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MMsINC code: MMs02360682

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)-c1ccc(cc1)CCCC)N

InChI:

InChI=1/C15H17N5O/c1-2-3-4-10-5-7-11(8-6-10)20-9-17-12-13(20)18-15(16)19-14(12)21/h5-9H,2-4H2,1H3,(H3,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6636 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -4.94451	SlogP: 1.90447	Reactive groups: 0

Topological Properties
Globularity: 0.0384353	Sterimol/B1: 2.51238	Sterimol/B2: 4.33492	Sterimol/B3: 4.68611
Sterimol/B4: 4.68982	Sterimol/L: 17.3098

Surface and Volume Properties
Accessible surface: 539.456	Positive charged surface: 361.971	Negative charged surface: 177.485	Volume: 273.125
Hydrophobic surface: 335.111	Hydrophilic surface: 204.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.