MMsINC Database Search


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MMsINC code: MMs03735786

Type: Neutral
Formula: C₁₆H₁₅N₇O₄

SMILES:

Oc1[nH]c2c(cccc2)c1N=Nc1nc2N(C)C(=O)NC(=O)c2n1CCO

InChI:

InChI=1/C16H15N7O4/c1-22-12-11(14(26)19-16(22)27)23(6-7-24)15(18-12)21-20-10-8-4-2-3-5-9(8)17-13(10)25/h2-5,17,24-25H,6-7H2,1H3,(H,19,26,27)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3389 kcal/mol

Physical Properties
Molecular Weight: 369.341 g/mol	logS: -3.32553	SlogP: 2.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0203301	Sterimol/B1: 2.2154	Sterimol/B2: 2.58417	Sterimol/B3: 2.89543
Sterimol/B4: 9.95231	Sterimol/L: 16.5436

Surface and Volume Properties
Accessible surface: 597.828	Positive charged surface: 385.007	Negative charged surface: 206.931	Volume: 313.375
Hydrophobic surface: 343.01	Hydrophilic surface: 254.818

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.