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MMsINC code: MMs01558812

Type: Tautomer
Formula: C₁₆H₁₅N₇O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1cc2[nH]ncc2cc1)C

InChI:

InChI=1/C16H15N7O3/c1-21-14-13(15(25)22(2)16(21)26)23(8-17-14)7-12(24)19-10-4-3-9-6-18-20-11(9)5-10/h3-6,8H,7H2,1-2H3,(H,18,20)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1404 kcal/mol

Physical Properties
Molecular Weight: 353.342 g/mol	logS: -2.96748	SlogP: 1.3063	Reactive groups: 0

Topological Properties
Globularity: 0.10075	Sterimol/B1: 2.41949	Sterimol/B2: 4.92457	Sterimol/B3: 4.94097
Sterimol/B4: 5.96657	Sterimol/L: 16.506

Surface and Volume Properties
Accessible surface: 577.126	Positive charged surface: 422.821	Negative charged surface: 149.02	Volume: 307.75
Hydrophobic surface: 393.062	Hydrophilic surface: 184.064

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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Parent related molecule:

MMs01558811
ENAMINE-ZINC04864175