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MMsINC code: MMs03317991

Type: Neutral
Formula: C₁₇H₁₇N₇

SMILES:

n1cnc2n(ncc2c1NCCCn1ccnc1)-c1ccccc1

InChI:

InChI=1/C17H17N7/c1-2-5-14(6-3-1)24-17-15(11-22-24)16(20-12-21-17)19-7-4-9-23-10-8-18-13-23/h1-3,5-6,8,10-13H,4,7,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8524 kcal/mol

Physical Properties
Molecular Weight: 319.372 g/mol	logS: -3.65489	SlogP: 2.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0218716	Sterimol/B1: 3.40123	Sterimol/B2: 3.66204	Sterimol/B3: 3.78566
Sterimol/B4: 4.98998	Sterimol/L: 20.1358

Surface and Volume Properties
Accessible surface: 592.702	Positive charged surface: 425.688	Negative charged surface: 160.991	Volume: 309.25
Hydrophobic surface: 475.39	Hydrophilic surface: 117.312

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.