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MMsINC code: MMs01691744

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCCn1ccnc1

InChI:

InChI=1/C16H17N5O2/c22-15(18-6-3-8-20-9-7-17-11-20)10-21-12-19-14-5-2-1-4-13(14)16(21)23/h1-2,4-5,7,9,11-12H,3,6,8,10H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3113 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -2.64865	SlogP: 1.4716	Reactive groups: 0

Topological Properties
Globularity: 0.0343097	Sterimol/B1: 2.5532	Sterimol/B2: 2.87324	Sterimol/B3: 4.05512
Sterimol/B4: 5.68398	Sterimol/L: 19.6573

Surface and Volume Properties
Accessible surface: 580.576	Positive charged surface: 407.475	Negative charged surface: 173.101	Volume: 296.375
Hydrophobic surface: 429.717	Hydrophilic surface: 150.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.