MMsINC Database Search


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MMsINC code: MMs00803192

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O1CCCC1CNC(=O)c1c2nc3c(nc2n(C)c1N)cccc3

InChI:

InChI=1/C17H19N5O2/c1-22-15(18)13(17(23)19-9-10-5-4-8-24-10)14-16(22)21-12-7-3-2-6-11(12)20-14/h2-3,6-7,10H,4-5,8-9,18H2,1H3,(H,19,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9591 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.4197	SlogP: 1.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0570019	Sterimol/B1: 2.3245	Sterimol/B2: 3.46091	Sterimol/B3: 4.73622
Sterimol/B4: 9.42902	Sterimol/L: 16.7698

Surface and Volume Properties
Accessible surface: 593.301	Positive charged surface: 423.221	Negative charged surface: 170.08	Volume: 306.875
Hydrophobic surface: 452.395	Hydrophilic surface: 140.906

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.