MMsINC Database Search


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MMsINC code: MMs02615338

Type: Neutral
Formula: C₁₇H₂₃N₅O

SMILES:

O=C(NCCc1ccccc1)c1nc(nc(N(C)C)c1)N(C)C

InChI:

InChI=1/C17H23N5O/c1-21(2)15-12-14(19-17(20-15)22(3)4)16(23)18-11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6467 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -3.18398	SlogP: 1.58107	Reactive groups: 0

Topological Properties
Globularity: 0.0353187	Sterimol/B1: 1.969	Sterimol/B2: 3.51967	Sterimol/B3: 3.72226
Sterimol/B4: 9.20321	Sterimol/L: 18.2089

Surface and Volume Properties
Accessible surface: 613.023	Positive charged surface: 481.729	Negative charged surface: 131.294	Volume: 322.375
Hydrophobic surface: 539.015	Hydrophilic surface: 74.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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.