MMsINC Database Search


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MMsINC code: MMs00268469

Type: Neutral
Formula: C₁₅H₁₇N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)NCCO)C

InChI:

InChI=1/C15H17N5O3/c1-19-12-11(13(22)18-15(19)23)20(14(17-12)16-7-8-21)9-10-5-3-2-4-6-10/h2-6,21H,7-9H2,1H3,(H,16,17)(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.886853 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -2.75788	SlogP: 0.9016	Reactive groups: 0

Topological Properties
Globularity: 0.129477	Sterimol/B1: 2.56173	Sterimol/B2: 4.14386	Sterimol/B3: 4.86181
Sterimol/B4: 8.28701	Sterimol/L: 13.066

Surface and Volume Properties
Accessible surface: 536.911	Positive charged surface: 385.8	Negative charged surface: 151.111	Volume: 287.75
Hydrophobic surface: 342.484	Hydrophilic surface: 194.427

Pharmacophoric Properties
Hydrogen bond donors: 3	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.