MMsINC Database Search


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MMsINC code: MMs02198417

Type: Neutral
Formula: C₁₅H₁₇N₇O

SMILES:

O1CCN(CC1)c1nc(nc(n1)N)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H17N7O/c16-14-19-13(20-15(21-14)22-5-7-23-8-6-22)9-12-17-10-3-1-2-4-11(10)18-12/h1-4H,5-9H2,(H,17,18)(H2,16,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1392 kcal/mol

Physical Properties
Molecular Weight: 311.349 g/mol	logS: -3.47972	SlogP: 0.75747	Reactive groups: 0

Topological Properties
Globularity: 0.121221	Sterimol/B1: 3.27906	Sterimol/B2: 3.59301	Sterimol/B3: 5.23304
Sterimol/B4: 7.49154	Sterimol/L: 15.2679

Surface and Volume Properties
Accessible surface: 568.943	Positive charged surface: 427.372	Negative charged surface: 141.571	Volume: 283.75
Hydrophobic surface: 387.785	Hydrophilic surface: 181.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.