MMsINC Database Search


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MMsINC code: MMs01735941

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O1CCN(CC1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C17H19N5O/c1-12-3-4-15(13(2)9-12)22-17-14(10-20-22)16(18-11-19-17)21-5-7-23-8-6-21/h3-4,9-11H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.923 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.21737	SlogP: 2.26894	Reactive groups: 0

Topological Properties
Globularity: 0.0309283	Sterimol/B1: 2.93983	Sterimol/B2: 3.081	Sterimol/B3: 4.42583
Sterimol/B4: 4.99671	Sterimol/L: 16.9189

Surface and Volume Properties
Accessible surface: 548.876	Positive charged surface: 409.224	Negative charged surface: 136.474	Volume: 300.5
Hydrophobic surface: 463.447	Hydrophilic surface: 85.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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.