MMsINC Database Search


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MMsINC code: MMs02682289

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

OCC(Nc1ncnc2n(ncc12)-c1ccccc1)CC

InChI:

InChI=1/C15H17N5O/c1-2-11(9-21)19-14-13-8-18-20(15(13)17-10-16-14)12-6-4-3-5-7-12/h3-8,10-11,21H,2,9H2,1H3,(H,16,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.47 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.48699	SlogP: 1.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0866957	Sterimol/B1: 1.9692	Sterimol/B2: 3.52376	Sterimol/B3: 5.39371
Sterimol/B4: 6.51151	Sterimol/L: 16.0711

Surface and Volume Properties
Accessible surface: 529.665	Positive charged surface: 372.316	Negative charged surface: 152.139	Volume: 275.5
Hydrophobic surface: 396.256	Hydrophilic surface: 133.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.