MMsINC Database Search


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MMsINC code: MMs03411153

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)\C=C\C(=O)N)C

InChI:

InChI=1/C17H17N5O2/c1-3-22-15-12(5-4-10-19-15)17(24)21(2)13-8-6-11(20-16(13)22)7-9-14(18)23/h4-10H,3H2,1-2H3,(H2,18,23)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5865 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -2.69896	SlogP: 1.7231	Reactive groups: 1

Topological Properties
Globularity: 0.205213	Sterimol/B1: 2.49827	Sterimol/B2: 5.29347	Sterimol/B3: 5.73755
Sterimol/B4: 6.94998	Sterimol/L: 14.3205

Surface and Volume Properties
Accessible surface: 555.262	Positive charged surface: 363.922	Negative charged surface: 191.34	Volume: 303.625
Hydrophobic surface: 365.034	Hydrophilic surface: 190.228

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.