MMsINC Database Search


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MMsINC code: MMs00626198

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O1CCN(CC1)c1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C16H17N5O2/c1-22-13-4-2-12(3-5-13)21-16-14(10-19-21)15(17-11-18-16)20-6-8-23-9-7-20/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.524 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.63336	SlogP: 1.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0198157	Sterimol/B1: 2.85565	Sterimol/B2: 3.09152	Sterimol/B3: 4.07256
Sterimol/B4: 4.93116	Sterimol/L: 17.8401

Surface and Volume Properties
Accessible surface: 542.257	Positive charged surface: 420.541	Negative charged surface: 117.058	Volume: 290
Hydrophobic surface: 445.712	Hydrophilic surface: 96.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.