MMsINC Database Search


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MMsINC code: MMs00325342

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)NCC=C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8869 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.93057	SlogP: 2.40372	Reactive groups: 0

Topological Properties
Globularity: 0.134625	Sterimol/B1: 3.58688	Sterimol/B2: 3.83382	Sterimol/B3: 5.65472
Sterimol/B4: 6.20197	Sterimol/L: 13.7934

Surface and Volume Properties
Accessible surface: 546.514	Positive charged surface: 363.766	Negative charged surface: 182.748	Volume: 309.625
Hydrophobic surface: 358.414	Hydrophilic surface: 188.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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.