MMsINC Database Search


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MMsINC code: MMs02315554

Type: Neutral
Formula: C₁₄H₁₃N₇O

SMILES:

O=C(NC)c1nc2c(nc(nc2N)-c2ccccc2)nc1N

InChI:

InChI=1/C14H13N7O/c1-17-14(22)9-11(16)20-13-8(18-9)10(15)19-12(21-13)7-5-3-2-4-6-7/h2-6H,1H3,(H,17,22)(H4,15,16,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6289 kcal/mol

Physical Properties
Molecular Weight: 295.306 g/mol	logS: -3.87299	SlogP: 0.6108	Reactive groups: 0

Topological Properties
Globularity: 0.00272638	Sterimol/B1: 2.32282	Sterimol/B2: 2.41991	Sterimol/B3: 4.05751
Sterimol/B4: 6.0405	Sterimol/L: 17.0284

Surface and Volume Properties
Accessible surface: 515.349	Positive charged surface: 357.948	Negative charged surface: 153.217	Volume: 265.875
Hydrophobic surface: 276.053	Hydrophilic surface: 239.296

Pharmacophoric Properties
Hydrogen bond donors: 3	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.