MMsINC Database Search


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MMsINC code: MMs00138926

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C17H19N5O2/c1-11-6-4-7-12(10-11)21-8-5-9-22-13-14(18-16(21)22)19(2)17(24)20(3)15(13)23/h4,6-7,10H,5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8673 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.86587	SlogP: 2.64152	Reactive groups: 0

Topological Properties
Globularity: 0.0272564	Sterimol/B1: 2.18724	Sterimol/B2: 2.62126	Sterimol/B3: 3.33646
Sterimol/B4: 9.06251	Sterimol/L: 15.0214

Surface and Volume Properties
Accessible surface: 540.348	Positive charged surface: 392.505	Negative charged surface: 147.843	Volume: 304.875
Hydrophobic surface: 443.157	Hydrophilic surface: 97.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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.