MMsINC Database Search


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MMsINC code: MMs02345445

Type: Neutral
Formula: C₁₆H₁₇N₇O₂

SMILES:

O(C(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C

InChI:

InChI=1/C16H17N7O2/c1-23(11-5-3-9(4-6-11)15(24)25-2)8-10-7-19-14-12(20-10)13(17)21-16(18)22-14/h3-7H,8H2,1-2H3,(H4,17,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.633 kcal/mol

Physical Properties
Molecular Weight: 339.359 g/mol	logS: -3.40872	SlogP: 1.2736	Reactive groups: 0

Topological Properties
Globularity: 0.0678213	Sterimol/B1: 2.43345	Sterimol/B2: 3.09982	Sterimol/B3: 4.27119
Sterimol/B4: 8.46343	Sterimol/L: 17.307

Surface and Volume Properties
Accessible surface: 584.259	Positive charged surface: 437.775	Negative charged surface: 146.485	Volume: 308.5
Hydrophobic surface: 315.27	Hydrophilic surface: 268.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.